Molecule card · MolClass #40470
24813677
24813677: 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
- 24813677Mitochondrial Fusion · compound_name
- MolClass ID
- 40470
- InChIKey
- MTWJYFKZLKCYIV-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C=2CC(ON=2)C(=O)Nc3cccnc3Cl
- Standard InChI
- InChI=1S/C16H14ClN3O3/c1-22-11-5-2-4-10(8-11)13-9-14(23-20-13)16(21)19-12-6-3-7-18-15(12)17/h2-8,14H,9H2,1H3,(H,19,21)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]C2ON=C(c3ccccc3)C2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.754 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.572
- 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 · 24813677