Molecule card · MolClass #39014
14737915
14737915: 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
- 14737915Mitochondrial Fusion · compound_name
- MolClass ID
- 39014
- InChIKey
- PVWODGXLNKELJL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C1=CC=CN2C(=O)c3ccc(cc3(N=C12))Cl)N4CCC5(CC4)(OCCO5)
- Standard InChI
- InChI=1S/C20H18ClN3O4/c21-13-3-4-14-16(12-13)22-17-15(2-1-7-24(17)19(14)26)18(25)23-8-5-20(6-9-23)27-10-11-28-20/h1-4,7,12H,5-6,8-11H2
- Stored Murcko scaffold
- N=1c2ccccc2[CH]N3C=CC=C([CH]N4CCC5(OCCO5)CC4)C13
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.828 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.423
- 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 · 14737915