Molecule card · MolClass #2987
2045-52-5
2045-52-5: 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
- MolClass ID
- 2987
- InChIKey
- CHOBRHHOYQKCOU-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCN(Cc1ccccc1)c2ccccc2
- Standard InChI
- InChI=1S/C17H22N2/c1-18(2)13-14-19(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)NCc2ccccc2
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.
- (3-chloro-4-fluorophenyl)(4-methoxybenzyl)amine#2094
- 92-59-1#5415
- 833988#10662
- 833981#10663
- 766823#10709
- 1914316#12578
- 1914321#12579
- 1914360#12584
- 1698#20172
- 1778#20252
- ZINC20430546#23589
- 26660820#33857
- 22414337#34805
- 7974262#35365
- 24821890#49156
- 22403684#50186
- 22403589#50187
- 17505464#50689
- 17415096#50867
- 17415143#50868
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 6.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.794
- 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 · 2045-52-5
Ames Categorization
Dataset #6 · 2045-52-5