Molecule card · MolClass #7648
21738-42-1
21738-42-1: 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
- 103222043Liver Toxcicity · compound_name
- MolClass ID
- 7648
- InChIKey
- XCGYUJZMCCFSRP-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)NCC1CCc2cc(CO)c(cc2(N1))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3
- Stored Murcko scaffold
- c1ccc2c(c1)NCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.487
- 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.
Ames Categorization
Dataset #6 · 21738-42-1
Liver Toxcicity
Dataset #17 · 103222043