Molecule card · MolClass #47635
860562
860562: 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
- 860562Mitochondrial Fusion · compound_name
- MolClass ID
- 47635
- InChIKey
- VYCRRKSJDFUJPR-VIZOYTHASA-N
- Canonical SMILES
- COc2cccc(C=NCCNC(=O)c1nonc1(N))c2(O)
- Standard InChI
- InChI=1S/C13H15N5O4/c1-21-9-4-2-3-8(11(9)19)7-15-5-6-16-13(20)10-12(14)18-22-17-10/h2-4,7,19H,5-6H2,1H3,(H2,14,18)(H,16,20)/b15-7+
- Stored Murcko scaffold
- n1onc(c1)[CH]NCCN=Cc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.221
- 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 · 860562