Molecule card · MolClass #46412
24802551
24802551: 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
- 24802551Mitochondrial Fusion · compound_name
- MolClass ID
- 46412
- InChIKey
- YBDKSPSOTVXJEP-UHFFFAOYSA-N
- Canonical SMILES
- O=C1c3ccccc3(NC2=NCCCN12)
- Standard InChI
- InChI=1S/C11H11N3O/c15-10-8-4-1-2-5-9(8)13-11-12-6-3-7-14(10)11/h1-2,4-5H,3,6-7H2,(H,12,13)
- Stored Murcko scaffold
- N1=C2Nc3ccccc3[CH]N2CCC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 201.225 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.62
- 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 · 24802551