Molecule card · MolClass #25721

24819006

24819006: 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: 24819006Antifungal Pump Inhibitors · compound_name
MolClass ID: 25721
InChIKey: FVCAAUADNSOSIV-UHFFFAOYSA-N
Canonical SMILES: c1ccn(c1)c2nccc(n2)c3ccc(Cl)s3
Standard InChI: InChI=1S/C12H8ClN3S/c13-11-4-3-10(17-11)9-5-6-14-12(15-9)16-7-1-2-8-16/h1-8H
Stored Murcko scaffold: n1ccc(nc1-n2cccc2)-c3sccc3

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.

17411387#26054
24821640#38823
24818202#49206

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 261.731 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.462; 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 · 24819006