Molecule card · MolClass #40045
24804521
24804521: 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
- 24804521Mitochondrial Fusion · compound_name
- MolClass ID
- 40045
- InChIKey
- SWROKIJTBPBNIO-KWHVPRLASA-N
- Canonical SMILES
- CC2(C)(OC(=CC=NNC(=O)c1ccncc1)C=C(O2)c3ccccc3)
- Standard InChI
- InChI=1S/C20H19N3O3/c1-20(2)25-17(14-18(26-20)15-6-4-3-5-7-15)10-13-22-23-19(24)16-8-11-21-12-9-16/h3-14H,1-2H3,(H,23,24)/b17-10-,22-13+
- Stored Murcko scaffold
- n1ccc(cc1)[CH]NN=CC=C2OCOC(=C2)c3ccccc3
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
- 6
- 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
- 349.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.57
- 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 · 24804521