Molecule card · MolClass #49514
24795751
24795751: 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
- 24795751Mitochondrial Fusion · compound_name
- MolClass ID
- 49514
- InChIKey
- VNHWKVLJCWGPDC-UHFFFAOYSA-N
- Canonical SMILES
- CCC1(NC(N(N1)c2ccc(C)c(C)c2)=S)c3ccccc3
- Standard InChI
- InChI=1S/C18H21N3S/c1-4-18(15-8-6-5-7-9-15)19-17(22)21(20-18)16-11-10-13(2)14(3)12-16/h5-12,20H,4H2,1-3H3,(H,19,22)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]NC(N2)c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.718
- 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 · 24795751