Molecule card · MolClass #31580
24825953
24825953: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24825953Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31580
- InChIKey
- LAVLGTCEKZOBNX-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc(Oc1ccccc1)c3ccsc3(n2)
- Standard InChI
- InChI=1S/C13H10N2OS/c1-9-14-12(11-7-8-17-13(11)15-9)16-10-5-3-2-4-6-10/h2-8H,1H3
- Stored Murcko scaffold
- n1cnc2sccc2c1Oc3ccccc3
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.
- 2062978#14823
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
- 63.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.117
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 24825953