Molecule card · MolClass #51050
17412658
17412658: 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
- 17412658Mitochondrial Fusion · compound_name
- MolClass ID
- 51050
- InChIKey
- RCXVWLCVTINCAH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Oc1cccc(c1)Nc3ncnc2ccccc23)c4ccccc4Cl
- Standard InChI
- InChI=1S/C21H14ClN3O2/c22-18-10-3-1-8-16(18)21(26)27-15-7-5-6-14(12-15)25-20-17-9-2-4-11-19(17)23-13-24-20/h1-13H,(H,23,24,25)
- Stored Murcko scaffold
- n1cnc(Nc2cccc(O[CH]c3ccccc3)c2)c4ccccc14
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
- 4
- 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
- 64.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.808 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.148
- 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 · 17412658