Molecule card · MolClass #27400

74374033

74374033: 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: 74374033Antifungal Pump Inhibitors · compound_name
MolClass ID: 27400
InChIKey: RVBWHVSPPRATHB-WKFWITGMSA-N
Canonical SMILES: COC(=O)C1(C)(CCCC2(C)(C4CCC3(C)(CC4(CCC12)(CC(=O)N3))))
Standard InChI: InChI=1S/C21H33NO3/c1-18-10-6-15-19(2)8-5-9-20(3,17(24)25-4)14(19)7-11-21(15,13-18)12-16(23)22-18/h14-15H,5-13H2,1-4H3,(H,22,23)/t14?,15?,18-,19+,20+,21-/m0/s1
Stored Murcko scaffold: [CH]1NC2CCC3C4CCCCC4CCC3(C1)C2

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.492 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.722; 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 · 74374033