Molecule card · MolClass #26632
22405207
22405207: 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
- 22405207Antifungal Pump Inhibitors · compound_name22405207Mitochondrial Fusion · compound_name
- MolClass ID
- 26632
- InChIKey
- FVRVPIZCEZYCIM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccn2c(c1)cc(C)c2(C(C)=S)
- Standard InChI
- InChI=1S/C12H13NS/c1-8-4-5-13-11(6-8)7-9(2)12(13)10(3)14/h4-7H,1-3H3
- Stored Murcko scaffold
- c1ccn2cccc2c1
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
- 0
- 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
- 36.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 203.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.301
- 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 · 22405207
Mitochondrial Fusion
Dataset #19 · 22405207