Molecule card · MolClass #41354
17401219
17401219: 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
- 17401219Mitochondrial Fusion · compound_name
- MolClass ID
- 41354
- InChIKey
- XPIJWYPCTSEGHG-UHFFFAOYSA-N
- Canonical SMILES
- CC=2CC(O)(c1cccnc1)N(N=2)C(=O)c3ccccc3Br
- Standard InChI
- InChI=1S/C16H14BrN3O2/c1-11-9-16(22,12-5-4-8-18-10-12)20(19-11)15(21)13-6-2-3-7-14(13)17/h2-8,10,22H,9H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)C2N(N=CC2)[CH]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.
- 24805050#30127
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 65.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.205 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.878
- 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 · 17401219