Molecule card · MolClass #33517
24824411
24824411: 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
- 24824411Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33517
- InChIKey
- SVIDSHZMSOCYSJ-UHFFFAOYSA-N
- Canonical SMILES
- COc2cccc1cc(oc12)c3ccnc(n3)S
- Standard InChI
- InChI=1S/C13H10N2O2S/c1-16-10-4-2-3-8-7-11(17-12(8)10)9-5-6-14-13(18)15-9/h2-7H,1H3,(H,14,15,18)
- Stored Murcko scaffold
- n1cnc(cc1)-c2oc3ccccc3c2
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
- 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
- 86.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.196
- 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 · 24824411