Molecule card · MolClass #34618

24819432

24819432: 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: 24819432Antifungal Pump Inhibitors · compound_name
MolClass ID: 34618
InChIKey: AEXWSMVZORVWML-UHFFFAOYSA-N
Canonical SMILES: CC(Nc2nc(nc1ccccc12)c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C22H19N3/c1-16(17-10-4-2-5-11-17)23-22-19-14-8-9-15-20(19)24-21(25-22)18-12-6-3-7-13-18/h2-16H,1H3,(H,23,24,25)
Stored Murcko scaffold: n1c(nc(NCc2ccccc2)c3ccccc13)-c4ccccc4

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.

3233294#10190
3233120#10197
22413597#49897

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: 37.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.723; 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 · 24819432