Molecule card · MolClass #44622
14743939
14743939: 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
- 14743939Mitochondrial Fusion · compound_name
- MolClass ID
- 44622
- InChIKey
- HPOXZCQOPIWVDQ-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CCCN1CC(=O)C(=C1(N))c3nc2ccccc2s3
- Standard InChI
- InChI=1S/C18H24N4OS/c1-3-21(4-2)10-7-11-22-12-14(23)16(17(22)19)18-20-13-8-5-6-9-15(13)24-18/h5-6,8-9H,3-4,7,10-12,19H2,1-2H3
- Stored Murcko scaffold
- n1c(sc2ccccc12)C3=CNC[CH]3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.476 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.466
- 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 · 14743939