Molecule card · MolClass #27136

56463030

56463030: 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: 56463030Antifungal Pump Inhibitors · compound_name
MolClass ID: 27136
InChIKey: RMRCNWBMXRMIRW-WZHZPDAFSA-L
Canonical SMILES: CC(CNC(=O)CCC5(C)(C(CC(N)=O)C1N=C5(C(C)=C4N=C(C=C3N=C(C(C)=C2C(CCC(N)=O)C(C)(CC(N)=O)C1(C)N2[Co+]C#N)C(C)(CC(N)=O)C3(CCC(N)=O))C(C)(C)C4(CCC(N)=O))))OP(=O)([O-])OC6C(O)C(OC6(CO))n8cnc7cc(C)c(C)cc78
Standard InChI: InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
Stored Murcko scaffold: n1cn(c2ccccc12)C3OCC(OPOCCN[CH]CCC4C5=NC(C4)C6NC(=CC7=NC(=CC8=NC(=C5)CC8)CC7)CC6)C3

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.

[O-]P(=O)(OC(C)CNC(=O)CCC1(C)C(CC(N)=O)C2N=C1C(C)=C1N=C(C=C3N=C(C(C)=C4C(CCC(N)=O)C(C)(CC(N)=O)C2(C)N4[Co+]C#N)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C1CCC(N)=O)OC1C(O)C(OC1CO)n1cnc2cc(C)c(C)cc12#155310

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 27; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 28; CDK 2.12 · 2026-08-19
Topological polar surface area: 487.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1355.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: -4.671; 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 · 56463030