Molecule card · MolClass #40020
865724
865724: 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
- 865724Mitochondrial Fusion · compound_name
- MolClass ID
- 40020
- InChIKey
- VUZNKJCPAQTNBB-FBMGVBCBSA-N
- Canonical SMILES
- CCCC3=Nc1ncnn1C(c2ccc(cc2)N(C)C)C3(=C(O)OCC)
- Standard InChI
- InChI=1S/C19H25N5O2/c1-5-7-15-16(18(25)26-6-2)17(24-19(22-15)20-12-21-24)13-8-10-14(11-9-13)23(3)4/h8-12,17,25H,5-7H2,1-4H3/b18-16+
- Stored Murcko scaffold
- n1cnn2c1N=C[CH]C2c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.296
- 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 · 865724