Molecule card · MolClass #39791
7975176
7975176: 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
- 7975176Mitochondrial Fusion · compound_name
- MolClass ID
- 39791
- InChIKey
- XBYFNXHXLBSRSE-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCCC4=C1C(Nc3ccc2ccccc2c34)c5ccco5
- Standard InChI
- InChI=1S/C21H17NO2/c23-17-8-3-7-15-19-14-6-2-1-5-13(14)10-11-16(19)22-21(20(15)17)18-9-4-12-24-18/h1-2,4-6,9-12,21-22H,3,7-8H2
- Stored Murcko scaffold
- o1cccc1C2Nc3ccc4ccccc4c3C5=C2[CH]CCC5
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.198
- 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 · 7975176