Molecule card · MolClass #44983
24789050
24789050: 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
- 24789050Mitochondrial Fusion · compound_name
- MolClass ID
- 44983
- InChIKey
- IAGPVYGCMUEMQJ-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CCNC(=O)c1cc2c(C)nccc2(nc1(O)))cc3(OC)
- Standard InChI
- InChI=1S/C20H21N3O4/c1-12-14-11-15(20(25)23-16(14)7-9-21-12)19(24)22-8-6-13-4-5-17(26-2)18(10-13)27-3/h4-5,7,9-11H,6,8H2,1-3H3,(H,22,24)(H,23,25)
- Stored Murcko scaffold
- n1ccc2ncc([CH]NCCc3ccccc3)cc2c1
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.
- 24783390#48040
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.203
- 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 · 24789050