Molecule card · MolClass #33096
17511406
17511406: 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
- 17511406Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33096
- InChIKey
- HVHCLEAMPDBTLN-MHWRWJLKSA-N
- Canonical SMILES
- CCCCCOCC1CC(CC(C)=NNC(N)=S)C(=O)O1
- Standard InChI
- InChI=1S/C14H25N3O3S/c1-3-4-5-6-19-9-12-8-11(13(18)20-12)7-10(2)16-17-14(15)21/h11-12H,3-9H2,1-2H3,(H3,15,17,21)/b16-10+
- Stored Murcko scaffold
- O1[CH]CCC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.277
- 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 · 17511406