Molecule card · MolClass #32591
7976285
7976285: 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
- 7976285Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32591
- InChIKey
- DCMDXVNPHXCCCH-CMDGGOBGSA-N
- Canonical SMILES
- CCN1C(=O)C(OC1=S)=C2C=CC=CN2(C)
- Standard InChI
- InChI=1S/C11H12N2O2S/c1-3-13-10(14)9(15-11(13)16)8-6-4-5-7-12(8)2/h4-7H,3H2,1-2H3/b9-8+
- Stored Murcko scaffold
- [N]1[CH]OC([CH]1)=C2C=CC=CN2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.539
- 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 · 7976285