Molecule card · MolClass #44593
24813949
24813949: 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
- 24813949Mitochondrial Fusion · compound_name
- MolClass ID
- 44593
- InChIKey
- CDZUSCWJKYFHJP-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)NC(=O)c3cc2C(=O)N4C=CC=CC4(=Nc2n3(C))
- Standard InChI
- InChI=1S/C20H18N4O4/c1-23-15(19(25)21-14-10-12(27-2)7-8-16(14)28-3)11-13-18(23)22-17-6-4-5-9-24(17)20(13)26/h4-11H,1-3H3,(H,21,25)
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]c3cc([CH]Nc4ccccc4)[nH]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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 85.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.855
- 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 · 24813949