Molecule card · MolClass #26629
22414892
22414892: 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
- 22414892Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26629
- InChIKey
- IHWFCFJFQKBNNU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cnc3c(c1)N(c2ccccn2)C(=S)S3
- Standard InChI
- InChI=1S/C12H9N3S2/c1-8-6-9-11(14-7-8)17-12(16)15(9)10-4-2-3-5-13-10/h2-7H,1H3
- Stored Murcko scaffold
- n1cccc2c1S[CH]N2c3ncccc3
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
- 3
- 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
- 86.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.524
- 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 · 22414892