Molecule card · MolClass #33233
24832123
24832123: 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
- 24832123Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33233
- InChIKey
- OCZKBYRAKWKTEU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1n2ccnc2S
- Standard InChI
- InChI=1S/C10H10N2S/c1-8-4-2-3-5-9(8)12-7-6-11-10(12)13/h2-7H,1H3,(H,11,13)
- Stored Murcko scaffold
- n1ccn(c1)-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 190.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.446
- 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 · 24832123