Molecule card · MolClass #51229
17386946
17386946: 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
- 17386946Mitochondrial Fusion · compound_name
- MolClass ID
- 51229
- InChIKey
- SRCJEGCCEVROGN-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCCCC1C(Nc2ccc(cc2)Br)c3ccccc3
- Standard InChI
- InChI=1S/C19H20BrNO/c20-15-10-12-16(13-11-15)21-19(14-6-2-1-3-7-14)17-8-4-5-9-18(17)22/h1-3,6-7,10-13,17,19,21H,4-5,8-9H2
- Stored Murcko scaffold
- c1ccc(cc1)NC(c2ccccc2)C3[CH]CCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.859
- 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 · 17386946