Molecule card · MolClass #39004
17387801
17387801: 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
- 17387801Mitochondrial Fusion · compound_name
- MolClass ID
- 39004
- InChIKey
- BJGQBPJSAYVKOO-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nn(C(C)c1nc(no1)c2ccccc2)c(C)c3[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H15N5O3/c1-9-13(20(21)22)10(2)19(17-9)11(3)15-16-14(18-23-15)12-7-5-4-6-8-12/h4-8,11H,1-3H3
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)Cn3nccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.606
- 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 · 17387801