Molecule card · MolClass #39041
17388580
17388580: 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
- 17388580Mitochondrial Fusion · compound_name
- MolClass ID
- 39041
- InChIKey
- OOAILIORQKTLIT-UHFFFAOYSA-N
- Canonical SMILES
- N#CC3(Cc1ccc(cc1)Cl)(c4ccccc4(C=CN3(C(=O)c2ccccc2)))
- Standard InChI
- InChI=1S/C24H17ClN2O/c25-21-12-10-18(11-13-21)16-24(17-26)22-9-5-4-6-19(22)14-15-27(24)23(28)20-7-2-1-3-8-20/h1-15H,16H2
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N2C=Cc3ccccc3C2Cc4ccccc4
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.
- 17388581#31709
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.858 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.346
- 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 · 17388580