Molecule card · MolClass #33444

4247370

4247370: 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: 4247370Antifungal Pump Inhibitors · compound_name
MolClass ID: 33444
InChIKey: YXAMHJJLAKTZDQ-MHWRWJLKSA-N
Canonical SMILES: CC(=NO)c2ccc3c1ccccc1n(C)c3(c2)
Standard InChI: InChI=1S/C15H14N2O/c1-10(16-18)11-7-8-13-12-5-3-4-6-14(12)17(2)15(13)9-11/h3-9,18H,1-2H3/b16-10+
Stored Murcko scaffold: c1ccc2c(c1)[nH]c3ccccc32

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 238.285 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.955; 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 · 4247370