Molecule card · MolClass #42614
24781011
24781011: 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
- 24781011Mitochondrial Fusion · compound_name
- MolClass ID
- 42614
- InChIKey
- PAWQMQWLLLKJSI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCCn1cc(cn1)[N+](=O)[O-])NCc2ccccc2
- Standard InChI
- InChI=1S/C14H16N4O3/c19-14(15-9-12-5-2-1-3-6-12)7-4-8-17-11-13(10-16-17)18(20)21/h1-3,5-6,10-11H,4,7-9H2,(H,15,19)
- Stored Murcko scaffold
- n1cccn1CCC[CH]NCc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.212
- 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 · 24781011