Molecule card · MolClass #47381
24818492
24818492: 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
- 24818492Mitochondrial Fusion · compound_name
- MolClass ID
- 47381
- InChIKey
- WVDQHXSZISXARL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)c2cnn(c2(N))c3cccc(c3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H14N4O2/c1-11-4-2-5-12(8-11)15-10-18-19(16(15)17)13-6-3-7-14(9-13)20(21)22/h2-10H,17H2,1H3
- Stored Murcko scaffold
- n1cc(cn1-c2ccccc2)-c3ccccc3
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
- 2
- 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
- 86.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.025
- 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 · 24818492