Molecule card · MolClass #35451
3715124
3715124: 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
- 3715124Antifungal Pump Inhibitors · compound_name3715124Mitochondrial Fusion · compound_name
- MolClass ID
- 35451
- InChIKey
- RMVUPVKSDLWVKP-UHFFFAOYSA-N
- Canonical SMILES
- CCn1c(ncc1SCC)c2ccccc2
- Standard InChI
- InChI=1S/C13H16N2S/c1-3-15-12(16-4-2)10-14-13(15)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
- Stored Murcko scaffold
- n1cc[nH]c1-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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.752
- 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 · 3715124
Mitochondrial Fusion
Dataset #19 · 3715124