Molecule card · MolClass #33518

24787399

24787399: 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: 24787399Antifungal Pump Inhibitors · compound_name
MolClass ID: 33518
InChIKey: HAXZNPSPJMKMIQ-UHFFFAOYSA-N
Canonical SMILES: CCN2C=C(C(=O)OC)C(=O)c1ccc(C)nc12
Standard InChI: InChI=1S/C13H14N2O3/c1-4-15-7-10(13(17)18-3)11(16)9-6-5-8(2)14-12(9)15/h5-7H,4H2,1-3H3
Stored Murcko scaffold: n1cccc2[CH]C=CNc12

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.

LOPAC 01087#767
NALIDIXIC ACID#2346
[Na+].[O-]C(=O)C1=CN(CC)c2nc(C)ccc2C1=O#154014
O.[Na+].[O-]C(=O)C1=CN(CC)c2nc(C)ccc2C1=O#155400

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 246.262 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.161; 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 · 24787399