Molecule card · MolClass #4463
147-47-7
147-47-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4242627Mitochondrial Fusion · compound_name
- MolClass ID
- 4463
- InChIKey
- ZNRLMGFXSPUZNR-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(C)(C)Nc2ccccc12
- Standard InChI
- InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3
- Stored Murcko scaffold
- c1ccc2NCC=Cc2c1
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.
- Ethoxyquin#1846
- 858031#28550
- 24809928#28594
- 845454#37574
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 12.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 173.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.986
- 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.
Toxicity Benchmark
Dataset #5 · 147-47-7
Ames Categorization
Dataset #6 · 147-47-7
Mitochondrial Fusion
Dataset #19 · 4242627