Molecule card · MolClass #36439
4240766
4240766: 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
- 4240766Mitochondrial Fusion · compound_name
- MolClass ID
- 36439
- InChIKey
- XBWPNURYMCZHAK-JQIJEIRASA-N
- Canonical SMILES
- CC3=Nc1nnnn1C(c2cccnc2)C3=C(O)OC4CCCCC4
- Standard InChI
- InChI=1S/C17H20N6O2/c1-11-14(16(24)25-13-7-3-2-4-8-13)15(12-6-5-9-18-10-12)23-17(19-11)20-21-22-23/h5-6,9-10,13,15,24H,2-4,7-8H2,1H3/b16-14+
- Stored Murcko scaffold
- n1nc2N=CC(=COC3CCCCC3)C(c4cnccc4)n2n1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.247
- 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 · 4240766