Molecule card · MolClass #32805

24814738

24814738: 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: 24814738Antifungal Pump Inhibitors · compound_name
MolClass ID: 32805
InChIKey: PNMMPPMLDYOQSW-UHFFFAOYSA-O
Canonical SMILES: CC(C)(C)C(=O)C[n+]1cccc(c1)C(N)=O
Standard InChI: InChI=1S/C12H16N2O2/c1-12(2,3)10(15)8-14-6-4-5-9(7-14)11(13)16/h4-7H,8H2,1-3H3,(H-,13,16)/p+1
Stored Murcko scaffold: c1cc[nH+]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.

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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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 221.276 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.511; 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 · 24814738