Molecule card · MolClass #26961
3714957
3714957: 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
- 3714957Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26961
- InChIKey
- OSDLCPQUFKZIAW-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc4c(c1)c(c(c3nnc2CCCn23)s4)Cl
- Standard InChI
- InChI=1S/C13H10ClN3S/c14-11-8-4-1-2-5-9(8)18-12(11)13-16-15-10-6-3-7-17(10)13/h1-2,4-5H,3,6-7H2
- Stored Murcko scaffold
- n1nc2n(c1-c3sc4ccccc4c3)CCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.758 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.497
- 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 · 3714957