Molecule card · MolClass #36937
863281
863281: 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
- 863281Mitochondrial Fusion · compound_name
- MolClass ID
- 36937
- InChIKey
- AZCLYIWZBHWGCS-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCc5c(C1)sc4c5(C(=O)N(c2ccccc2)c3nncn34)
- Standard InChI
- InChI=1S/C17H15N5OS/c1-20-8-7-12-13(9-20)24-16-14(12)15(23)22(11-5-3-2-4-6-11)17-19-18-10-21(16)17/h2-6,10H,7-9H2,1H3
- Stored Murcko scaffold
- n1nc2n(c1)-c3sc4c(c3[CH]N2c5ccccc5)CCNC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.101
- 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 · 863281