Molecule card · MolClass #48663
4256065
4256065: 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
- 4256065Mitochondrial Fusion · compound_name
- MolClass ID
- 48663
- InChIKey
- BXPAYNJGTUGNOO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)NCC(O)Cn3cnc2c3(C(=O)N(C)C(=O)N2(C))
- Standard InChI
- InChI=1S/C17H21N5O3/c1-11-5-4-6-12(7-11)18-8-13(23)9-22-10-19-15-14(22)16(24)21(3)17(25)20(15)2/h4-7,10,13,18,23H,8-9H2,1-3H3
- Stored Murcko scaffold
- n1cnc2ncn(c2c1)CCCNc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.07
- 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 · 4256065