Molecule card · MolClass #45470
3712902
3712902: 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
- 3712902Mitochondrial Fusion · compound_name
- MolClass ID
- 45470
- InChIKey
- VXDDQZWCALGBQC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN2NC(=O)c1ccccc1C2(=O))NCc3cccnc3
- Standard InChI
- InChI=1S/C16H14N4O3/c21-14(18-9-11-4-3-7-17-8-11)10-20-16(23)13-6-2-1-5-12(13)15(22)19-20/h1-8H,9-10H2,(H,18,21)(H,19,22)
- Stored Murcko scaffold
- n1cccc(c1)CN[CH]Cn2cc3ccccc3c[nH]2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.382
- 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 · 3712902