Molecule card · MolClass #49588
24794033
24794033: 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
- 24794033Mitochondrial Fusion · compound_name
- MolClass ID
- 49588
- InChIKey
- KXILBXSASVCNPW-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Nc2ccc(cc2)NC(Nc3ccccn3)=S
- Standard InChI
- InChI=1S/C18H16N4S/c23-18(22-17-8-4-5-13-19-17)21-16-11-9-15(10-12-16)20-14-6-2-1-3-7-14/h1-13,20H,(H2,19,21,22,23)
- Stored Murcko scaffold
- n1ccccc1N[CH]Nc2ccc(cc2)Nc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.945
- 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 · 24794033