Molecule card · MolClass #43935
17513695
17513695: 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
- 17513695Mitochondrial Fusion · compound_name
- MolClass ID
- 43935
- InChIKey
- CHUBMNMRGAUHOR-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc4oc2cc(C)[n+]([O-])c(c1ccc(cc1)Cl)c2c4(c3)
- Standard InChI
- InChI=1S/C19H14ClNO3/c1-11-9-17-18(15-10-14(23-2)7-8-16(15)24-17)19(21(11)22)12-3-5-13(20)6-4-12/h3-10H,1-2H3
- Stored Murcko scaffold
- o1c2ccccc2c3c1cc[nH+]c3-c4ccccc4
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
- 0
- 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
- 49.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.773 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.615
- 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 · 17513695