Molecule card · MolClass #48694
3713467
3713467: 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
- 3713467Mitochondrial Fusion · compound_name
- MolClass ID
- 48694
- InChIKey
- WPGAIHZDWZWZSJ-RGVLZGJSSA-N
- Canonical SMILES
- CC(=Nc1ccc2c(c1)nc(CO)n2(C))C=3C(=O)CC(C)(C)CC=3(O)
- Standard InChI
- InChI=1S/C19H23N3O3/c1-11(18-15(24)8-19(2,3)9-16(18)25)20-12-5-6-14-13(7-12)21-17(10-23)22(14)4/h5-7,23-24H,8-10H2,1-4H3/b20-11+
- Stored Murcko scaffold
- n1c[nH]c2ccc(N=CC=3[CH]CCCC3)cc12
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.546
- 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 · 3713467