Molecule card · MolClass #31234
24812866
24812866: 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
- 24812866Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31234
- InChIKey
- NXOPIIMBZBAPEC-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN(C)C(=O)c3cc2CS(=O)(=O)c1ccccc1c2s3
- Standard InChI
- InChI=1S/C17H19NO3S2/c1-3-4-9-18(2)17(19)14-10-12-11-23(20,21)15-8-6-5-7-13(15)16(12)22-14/h5-8,10H,3-4,9,11H2,1-2H3
- Stored Murcko scaffold
- s1ccc2c1-c3ccccc3SC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.937
- 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 · 24812866