Molecule card · MolClass #41506
24780102
24780102: 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
- 24780102Mitochondrial Fusion · compound_name
- MolClass ID
- 41506
- InChIKey
- TWCHUOCHTWSYIN-UHFFFAOYSA-N
- Canonical SMILES
- Cn3nc(nc3(Oc2ccccc2(C(=O)N1CCOCC1)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H15N5O5/c1-17-14(15-13(16-17)19(21)22)24-11-5-3-2-4-10(11)12(20)18-6-8-23-9-7-18/h2-5H,6-9H2,1H3
- Stored Murcko scaffold
- n1cnc(Oc2ccccc2[CH]N3CCOCC3)[nH]1
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.
- 24821932#38384
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.235
- 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 · 24780102