Molecule card · MolClass #16410
3118064
3118064: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22403511Mitochondrial Fusion · compound_name
- MolClass ID
- 16410
- InChIKey
- TXVWKSXCWUWSAR-HMMYKYKNSA-N
- Canonical SMILES
- CN1CCN(CC1)N=Cc3nc(c2ccccc2)n4ccccc34
- Standard InChI
- InChI=1S/C19H21N5/c1-22-11-13-23(14-12-22)20-15-17-18-9-5-6-10-24(18)19(21-17)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3/b20-15+
- Stored Murcko scaffold
- N(=Cc1nc(-c2ccccc2)n3ccccc13)N4CCNCC4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.054
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3118064
Mitochondrial Fusion
Dataset #19 · 22403511