Molecule card · MolClass #34179

57255478

57255478: 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: 57255478Antifungal Pump Inhibitors · compound_name
MolClass ID: 34179
InChIKey: REEWFKCWJDIRDI-OKMDJWJSSA-N
Canonical SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)CCCCCCCCCCNC(=O)C(C(C)CC)n3cc(CCCCN=C(N)N)nn3)N4CCN(CC4)C(=O)CCCCCCCCCCNC(=O)C(CCCN=C(N)N)n5cc(CC(C)CC)nn5
Standard InChI: InChI=1S/C68H120N22O7/c1-6-45-95-47-49-97-50-48-96-46-36-77-66-78-67(87-41-37-85(38-42-87)59(91)30-21-17-13-9-11-15-19-24-32-73-62(93)58(29-27-35-76-65(71)72)89-53-57(82-83-89)51-54(4)7-2)80-68(79-66)88-43-39-86(40-44-88)60(92)31-22-18-14-10-12-16-20-25-33-74-63(94)61(55(5)8-3)90-52-56(81-84-90)28-23-26-34-75-64(69)70/h1,52-55,58,61H,7-51H2,2-5H3,(H,73,93)(H,74,94)(H4,69,70,75)(H4,71,72,76)(H,77,78,79,80)/t54-,55-,58-,61-/m0/s1
Stored Murcko scaffold: n1nn(cc1)C[CH]NCCCCCCCCCC[CH]N2CCN(c3ncnc(n3)N4CCN([CH]CCCCCCCCCCN[CH]Cn5nncc5)CC4)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.

57264504#34159
57264501#34160

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 27; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 57; CDK 2.12 · 2026-08-19
Topological polar surface area: 373.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1357.826 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.675; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 57255478