Molecule card · MolClass #39399
864897
864897: 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
- 864897Mitochondrial Fusion · compound_name
- MolClass ID
- 39399
- InChIKey
- VXGKKGMHLPDGHP-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2CCN3C(=O)N=C(C=C3(c2(cc1(OC))))OCc4cccnc4
- Standard InChI
- InChI=1S/C20H19N3O4/c1-25-17-8-14-5-7-23-16(15(14)9-18(17)26-2)10-19(22-20(23)24)27-12-13-4-3-6-21-11-13/h3-4,6,8-11H,5,7,12H2,1-2H3
- Stored Murcko scaffold
- n1cccc(c1)COC2=N[CH]N3C(=C2)c4ccccc4CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.742
- 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 · 864897