Molecule card · MolClass #32324
24820198
24820198: 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
- 24820198Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32324
- InChIKey
- RDKQZRYXHDFWBC-UHFFFAOYSA-N
- Canonical SMILES
- c1cnc2c(ccc(c2(c1))Cl)OCc3cnc(Cl)s3
- Standard InChI
- InChI=1S/C13H8Cl2N2OS/c14-10-3-4-11(12-9(10)2-1-5-16-12)18-7-8-6-17-13(15)19-8/h1-6H,7H2
- Stored Murcko scaffold
- n1csc(c1)COc2cccc3cccnc23
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.188 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.824
- 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 · 24820198