Molecule card · MolClass #32010

24782259

24782259: 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: 24782259Antifungal Pump Inhibitors · compound_name
MolClass ID: 32010
InChIKey: OUHHMCFDQUOCFE-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2cn(C(=O)c1ccc(C)cc1)c3ccccc23
Standard InChI: InChI=1S/C18H15NO3/c1-12-7-9-13(10-8-12)17(20)19-11-15(18(21)22-2)14-5-3-4-6-16(14)19/h3-11H,1-2H3
Stored Murcko scaffold: c1ccc(cc1)[CH]n2ccc3ccccc32

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.317 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.554; 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 · 24782259