Molecule card · MolClass #48401
24782461
24782461: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24782461Mitochondrial Fusion · compound_name
- MolClass ID
- 48401
- InChIKey
- ZYWKVWJKAANSFN-UHFFFAOYSA-N
- Canonical SMILES
- CCCCn1c(nnc1S)c2c(c(C)nn2(C))Cl
- Standard InChI
- InChI=1S/C11H16ClN5S/c1-4-5-6-17-10(13-14-11(17)18)9-8(12)7(2)15-16(9)3/h4-6H2,1-3H3,(H,14,18)
- Stored Murcko scaffold
- n1nc([nH]c1)-c2ccn[nH]2
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
- 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
- 285.798 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.39
- 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.
Mitochondrial Fusion
Dataset #19 · 24782461