Molecule card · MolClass #30630
7977690
7977690: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7977690Antifungal Pump Inhibitors · compound_name7977690Mitochondrial Fusion · compound_name
- MolClass ID
- 30630
- InChIKey
- TWPOAFLPJUPQNQ-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)NC2CCCCc1c2(ccs1)
- Standard InChI
- InChI=1S/C11H16N2OS/c1-12-11(14)13-9-4-2-3-5-10-8(9)6-7-15-10/h6-7,9H,2-5H2,1H3,(H2,12,13,14)
- Stored Murcko scaffold
- s1ccc2c1CCCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.296
- 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 · 7977690
Mitochondrial Fusion
Dataset #19 · 7977690