Molecule card · MolClass #26392

14737582

14737582: 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: 14737582Antifungal Pump Inhibitors · compound_name
MolClass ID: 26392
InChIKey: QAIJLJNVSBGMNY-UHFFFAOYSA-O
Canonical SMILES: CC(C)C[N+]=C1C=C(Oc2ccc(cc12)Cl)c3ccccc3
Standard InChI: InChI=1S/C19H18ClNO/c1-13(2)12-21-17-11-19(14-6-4-3-5-7-14)22-18-9-8-15(20)10-16(17)18/h3-11,13H,12H2,1-2H3/p+1
Stored Murcko scaffold: O1c2ccccc2[CH]C=C1c3ccccc3

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 23.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.814 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.421; 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 · 14737582