Molecule card · MolClass #46746
7965885
7965885: 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
- 7965885Mitochondrial Fusion · compound_name
- MolClass ID
- 46746
- InChIKey
- JZACWQQHADPNHC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1c3nc4NC(C)=C(C(N)=O)C(c2ccccc2Cl)n4(n3)
- Standard InChI
- InChI=1S/C20H18ClN5O2/c1-11-16(18(22)27)17(12-7-3-5-9-14(12)21)26-20(23-11)24-19(25-26)13-8-4-6-10-15(13)28-2/h3-10,17H,1-2H3,(H2,22,27)(H,23,24,25)
- Stored Murcko scaffold
- n1c(nn2c1NC=CC2c3ccccc3)-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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.843 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.25
- 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 · 7965885