Structure of molecule 34184

Molecule card · MolClass #34184

56463236

56463236: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
56463236Antifungal Pump Inhibitors · compound_name
MolClass ID
34184
InChIKey
NSFFHOGKXHRQEW-YTTXGCAFSA-N
Canonical SMILES
CCC(C)C%10NC1C=Cc2c(cc(nc2(C1(O)))C(=O)OC(C)C7NC(=O)c3csc(n3)C(NC(=O)C4CSC(=N4)C(=CC)NC(=O)C(NC(=O)c5csc(n5)C8(CCC(=NC8(c6csc7(n6)))c9nc(cs9)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)(NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC%10(=O)))C(C)O)C(C)(O)C(C)O)C(C)O
Standard InChI
InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/b38-15+/t26?,30?,31?,32?,33?,34?,35?,39?,45?,47?,48?,49?,51?,52?,53?,71-,72+/m0/s1
Stored Murcko scaffold
n1ccsc1C2=NC3c4nc(sc4)C5N[CH]c6nc(sc6)CN[CH]C7N=C(SC7)[CH]N[CH]CN[CH]c8nc(sc8)C3(N[CH]CN[CH][CH]N[CH]CN[CH]CNC9C=Cc%10ccc(nc%10C9)[CH]OC5)CC2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
37
CDK 2.12 · 2026-08-19
Hydrogen bond donors
17
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
701 Ų
CDK 2.12 · 2026-08-19
Molecular weight
1664.895 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.292
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 56463236