Molecule card · MolClass #28823
49670722
49670722: 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
- 49670722Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28823
- InChIKey
- IFBQTHVUDONCPV-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)CC(=NC3(c2ccc(cc2)Cl))S
- Standard InChI
- InChI=1S/C15H12ClNS/c16-12-7-5-10(6-8-12)15-13-4-2-1-3-11(13)9-14(18)17-15/h1-8,15H,9H2,(H,17,18)
- Stored Murcko scaffold
- N1=CCc2ccccc2C1c3ccccc3
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
- 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
- 51.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.782 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.125
- 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 · 49670722