Molecule card · MolClass #40444
17513683
17513683: 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
- 17513683Mitochondrial Fusion · compound_name
- MolClass ID
- 40444
- InChIKey
- HXUDVRBCISXVSU-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NC(=O)C4=Cc1ccccc1N(Cc2ccccc2)C4(=N3)
- Standard InChI
- InChI=1S/C18H13N3O2/c22-17-14-10-13-8-4-5-9-15(13)21(16(14)19-18(23)20-17)11-12-6-2-1-3-7-12/h1-10H,11H2,(H,20,22,23)
- Stored Murcko scaffold
- N=1[CH]N[CH]C2=Cc3ccccc3N(C12)Cc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.016
- 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 · 17513683