Molecule card · MolClass #42582
7967512
7967512: 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
- 7967512Mitochondrial Fusion · compound_name
- MolClass ID
- 42582
- InChIKey
- JERCMROLIKHARP-UHFFFAOYSA-N
- Canonical SMILES
- c1ccn2c(c1)nnc2SCc3ccc4OCCOc4(c3)
- Standard InChI
- InChI=1S/C15H13N3O2S/c1-2-6-18-14(3-1)16-17-15(18)21-10-11-4-5-12-13(9-11)20-8-7-19-12/h1-6,9H,7-8,10H2
- Stored Murcko scaffold
- n1nc2ccccn2c1SCc3ccc4OCCOc4c3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.324
- 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 · 7967512