Molecule card · MolClass #35286
14733662
14733662: 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
- 14733662Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35286
- InChIKey
- TVPBRXOVHXSBJY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))NC(=O)c2ccccc2SC
- Standard InChI
- InChI=1S/C16H17NOS/c1-11-8-9-13(10-12(11)2)17-16(18)14-6-4-5-7-15(14)19-3/h4-10H,1-3H3,(H,17,18)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.609
- 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 · 14733662