Molecule card · MolClass #35199
17402093
17402093: 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
- 17402093Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35199
- InChIKey
- CMLVDCLWZWDKLS-UHFFFAOYSA-N
- Canonical SMILES
- CCOc2ccc3nc(NC(=O)CCn1cccc1)sc3(c2)
- Standard InChI
- InChI=1S/C16H17N3O2S/c1-2-21-12-5-6-13-14(11-12)22-16(17-13)18-15(20)7-10-19-8-3-4-9-19/h3-6,8-9,11H,2,7,10H2,1H3,(H,17,18,20)
- Stored Murcko scaffold
- n1c(sc2ccccc12)N[CH]CCn3cccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.266
- 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 · 17402093