Molecule card · MolClass #35187
17407662
17407662: 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
- 17407662Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35187
- InChIKey
- CBXMBCOLSAGEJF-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(=O)Nc1ccc(cc1)C(=O)NNC(=O)c2cccs2
- Standard InChI
- InChI=1S/C16H17N3O3S/c1-2-4-14(20)17-12-8-6-11(7-9-12)15(21)18-19-16(22)13-5-3-10-23-13/h3,5-10H,2,4H2,1H3,(H,17,20)(H,18,21)(H,19,22)
- Stored Murcko scaffold
- s1cccc1[CH]NN[CH]c2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.16
- 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 · 17407662