Molecule card · MolClass #32839

26666081

26666081: 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: 26666081Antifungal Pump Inhibitors · compound_name
MolClass ID: 32839
InChIKey: APAQZGRSBKRLBF-UHFFFAOYSA-N
Canonical SMILES: [N-]=[N+]=CC(=O)C(c1ccccc1)(c2ccccc2)c3ccccc3
Standard InChI: InChI=1S/C21H16N2O/c22-23-16-20(24)21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H
Stored Murcko scaffold: c1ccc(cc1)C(c2ccccc2)c3ccccc3

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.

129-73-7#4499
519-73-3#5142
220490#11188
2065223#11953
24780117#43329
CN(C)c1ccc(cc1)C(O)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C#152599

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 17.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.284; 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 · 26666081