Molecule card · MolClass #29822

24819692

24819692: 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: 24819692Antifungal Pump Inhibitors · compound_name
MolClass ID: 29822
InChIKey: AYGNPZLVDLAIJB-AWNIVKPZSA-N
Canonical SMILES: Cc1cc(C)c2ccc(C=NO)nc2(c1(O))
Standard InChI: InChI=1S/C12H12N2O2/c1-7-5-8(2)12(15)11-10(7)4-3-9(14-11)6-13-16/h3-6,15-16H,1-2H3/b13-6+
Stored Murcko scaffold: n1cccc2ccccc12

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 216.236 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.41; 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 · 24819692