Molecule card · MolClass #28048

56314656

56314656: 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: 56314656Antifungal Pump Inhibitors · compound_name
MolClass ID: 28048
InChIKey: CVXSABLWMZKUDU-PYDUOLAFSA-N
Canonical SMILES: C=C4CCC35(CCC6(C)(C7(C)(CCC1C(C)(C)C(O)CCC1(C)C7(C2OC2C6(OC3(=O))(C5(C4))))))
Standard InChI: InChI=1S/C29H42O4/c1-16-7-12-28-14-13-27(6)26(5)11-8-17-24(2,3)19(30)9-10-25(17,4)21(26)20-22(32-20)29(27,18(28)15-16)33-23(28)31/h17-22,30H,1,7-15H2,2-6H3/t17?,18-,19+,20+,21?,22+,25+,26-,27+,28+,29-/m1/s1
Stored Murcko scaffold: O1[CH]C23CC[CH]CC2C14C5OC5C6C7CCCCC7CCC6C4CC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.556; 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 · 56314656