Molecule card · MolClass #30667

7977048

7977048: 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: 7977048Antifungal Pump Inhibitors · compound_name
MolClass ID: 30667
InChIKey: ABEPXOJALBDJMU-UHFFFAOYSA-N
Canonical SMILES: CCC1(C)(CC(CCO1)(CC(=O)O)c2ccccc2(OC))
Standard InChI: InChI=1S/C17H24O4/c1-4-16(2)12-17(9-10-21-16,11-15(18)19)13-7-5-6-8-14(13)20-3/h5-8H,4,9-12H2,1-3H3,(H,18,19)
Stored Murcko scaffold: O1CCC(c2ccccc2)CC1

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.

14737456#26735
26659698#30807
14721618#33729
24811048#34061

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.732; 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 · 7977048