Molecule card · MolClass #41004
24834288
24834288: 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
- 24834288Mitochondrial Fusion · compound_name
- MolClass ID
- 41004
- InChIKey
- ANADVWZWVONQOM-UHFFFAOYSA-N
- Canonical SMILES
- COCC(C)n3c(C)cc(C(=O)CN1N=C(C(=O)O)c2ccccc2(C1(=O)))c3(C)
- Standard InChI
- InChI=1S/C21H23N3O5/c1-12-9-17(14(3)24(12)13(2)11-29-4)18(25)10-23-20(26)16-8-6-5-7-15(16)19(22-23)21(27)28/h5-9,13H,10-11H2,1-4H3,(H,27,28)
- Stored Murcko scaffold
- N1=Cc2ccccc2[CH]N1C[CH]c3cc[nH]c3
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.
- 24836721#41781
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.521
- 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 · 24834288