Molecule card · MolClass #31564

74374053

74374053: 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: 74374053Antifungal Pump Inhibitors · compound_name
MolClass ID: 31564
InChIKey: UCELPMARSSWDIG-VQJAVHCJSA-N
Canonical SMILES: COc1ccc(cc1)CN4C(=O)CC35(CCC2C(C)(CCCC2(C)C5(CCC4(C)(C3)))C(=O)OC)
Standard InChI: InChI=1S/C29H41NO4/c1-26-15-11-23-27(2)13-6-14-28(3,25(32)34-5)22(27)12-16-29(23,19-26)17-24(31)30(26)18-20-7-9-21(33-4)10-8-20/h7-10,22-23H,6,11-19H2,1-5H3/t22?,23?,26-,27+,28+,29-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN2[CH]CC34CCC5CCCCC5C4CCC2C3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.641 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.489; 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 · 74374053