Molecule card · MolClass #33153

26664443

26664443: 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: 26664443Antifungal Pump Inhibitors · compound_name
MolClass ID: 33153
InChIKey: JKYKTJFAJIASPD-UHFFFAOYSA-N
Canonical SMILES: CC2(C)(C(O)c3cc4ccccc4(nc3(c1ccccc12)))
Standard InChI: InChI=1S/C19H17NO/c1-19(2)15-9-5-4-8-13(15)17-14(18(19)21)11-12-7-3-6-10-16(12)20-17/h3-11,18,21H,1-2H3
Stored Murcko scaffold: n1c2ccccc2cc3c1-c4ccccc4CC3

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.

160543-23-7#3510
160543-16-8#6518

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 33.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.786; 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 · 26664443