Molecule card · MolClass #31301

14726845

14726845: 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: 14726845Antifungal Pump Inhibitors · compound_name
MolClass ID: 31301
InChIKey: PIKFNITZQWMMEA-UHFFFAOYSA-N
Canonical SMILES: C=CCOc1ccc(nn1)Oc2cc(C)nc(n2)SC
Standard InChI: InChI=1S/C13H14N4O2S/c1-4-7-18-10-5-6-11(17-16-10)19-12-8-9(2)14-13(15-12)20-3/h4-6,8H,1,7H2,2-3H3
Stored Murcko scaffold: n1nc(Oc2ncncc2)ccc1

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.

3120095#14975
24823318#29401
24787741#37983
24810695#37992
24818337#40316

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 290.342 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.988; 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 · 14726845