Molecule card · MolClass #31777
3711203
3711203: 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
- 3711203Antifungal Pump Inhibitors · compound_name3711203Mitochondrial Fusion · compound_name
- MolClass ID
- 31777
- InChIKey
- HOMJCFQTVDTGNT-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CSC(=N)N1c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C10H9ClN2S/c1-7-6-14-10(12)13(7)9-4-2-8(11)3-5-9/h2-6,12H,1H3
- Stored Murcko scaffold
- S1C=CN([CH]1)c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.711 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.972
- 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 · 3711203
Mitochondrial Fusion
Dataset #19 · 3711203