Molecule card · MolClass #42888
17401533
17401533: 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
- 17401533Mitochondrial Fusion · compound_name
- MolClass ID
- 42888
- InChIKey
- WAFXEXACUNLMEV-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CC(c1ccccc1)n4nc(NC(=O)c2ccccc2)nc4(N3)
- Standard InChI
- InChI=1S/C18H15N5O2/c24-15-11-14(12-7-3-1-4-8-12)23-18(19-15)21-17(22-23)20-16(25)13-9-5-2-6-10-13/h1-10,14H,11H2,(H2,19,20,21,22,24,25)
- Stored Murcko scaffold
- n1c(nn2c1N[CH]CC2c3ccccc3)N[CH]c4ccccc4
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.
- 14743522#43347
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.437
- 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 · 17401533