Molecule card · MolClass #31098
17510496
17510496: 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
- 17510496Antifungal Pump Inhibitors · compound_name17510496Mitochondrial Fusion · compound_name
- MolClass ID
- 31098
- InChIKey
- RICQOUPGKFCKEX-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)NC=2C=NN(C(=O)C=2Cl)c4nc3ccccc3s4
- Standard InChI
- InChI=1S/C19H15ClN4OS/c1-2-12-7-9-13(10-8-12)22-15-11-21-24(18(25)17(15)20)19-23-14-5-3-4-6-16(14)26-19/h3-11,22H,2H2,1H3
- Stored Murcko scaffold
- N1=CC(=C[CH]N1c2nc3ccccc3s2)Nc4ccccc4
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
- 5
- 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
- 85.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.868 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.688
- 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 · 17510496
Mitochondrial Fusion
Dataset #19 · 17510496