Molecule card · MolClass #32462

24805761

24805761: 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: 24805761Antifungal Pump Inhibitors · compound_name
MolClass ID: 32462
InChIKey: AUJVZTKBWFFFNL-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc(cc1)NC(=O)CN(N=Nc2nonc2(C))c3nonc3(C)
Standard InChI: InChI=1S/C16H18N8O3/c1-4-12-5-7-13(8-6-12)17-14(25)9-24(16-11(3)20-27-22-16)23-18-15-10(2)19-26-21-15/h5-8H,4,9H2,1-3H3,(H,17,25)
Stored Murcko scaffold: N(=NN(c1nonc1)C[CH]Nc2ccccc2)c3nonc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.351; 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 · 24805761