Molecule card · MolClass #31804
26727455
26727455: 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
- 26727455Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31804
- InChIKey
- IPATUBUTALGTGS-UHFFFAOYSA-N
- Canonical SMILES
- COCCCN1C(=O)C=C(C)NC1=S
- Standard InChI
- InChI=1S/C9H14N2O2S/c1-7-6-8(12)11(9(14)10-7)4-3-5-13-2/h6H,3-5H2,1-2H3,(H,10,14)
- Stored Murcko scaffold
- [N]1[CH]C=CN[CH]1
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
- 4
- 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
- 73.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.563
- 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 · 26727455