Molecule card · MolClass #17730
1280147
1280147: 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
- MolClass ID
- 17730
- InChIKey
- ICGRAWTVAYLNAE-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(=O)Nc1ccc2nn(nc2(c1))c3ccc(C)c(c3)Cl
- Standard InChI
- InChI=1S/C17H17ClN4O/c1-3-4-17(23)19-12-6-8-15-16(9-12)21-22(20-15)13-7-5-11(2)14(18)10-13/h5-10H,3-4H2,1-2H3,(H,19,23)
- Stored Murcko scaffold
- n1c2ccccc2nn1-c3ccccc3
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.
- 25973-55-1#2710
- 215245-16-2#4880
- 194590-84-6#5012
- 1920953#13514
- 1925649#17340
- 24834940#30439
- 49645112#31447
- 4262953#31471
- 49642934#33554
- 24804230#49434
- 24803606#49439
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.797 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.227
- 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 · 1280147