Molecule card · MolClass #32587
4263981
4263981: 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
- 4263981Antifungal Pump Inhibitors · compound_name4263981Mitochondrial Fusion · compound_name
- MolClass ID
- 32587
- InChIKey
- VKCHQHGHBGSFBS-UHFFFAOYSA-N
- Canonical SMILES
- CCn2c(CCn1ccnc1(C))nnc2S
- Standard InChI
- InChI=1S/C10H15N5S/c1-3-15-9(12-13-10(15)16)4-6-14-7-5-11-8(14)2/h5,7H,3-4,6H2,1-2H3,(H,13,16)
- Stored Murcko scaffold
- n1nc([nH]c1)CCn2cncc2
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
- 3
- 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
- 87.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.522
- 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 · 4263981
Mitochondrial Fusion
Dataset #19 · 4263981