Molecule card · MolClass #23812
ZINC19880354
ZINC19880354: 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
- Imported compound names
- ZINC19880354Metabolite Likeness · compound_name
- MolClass ID
- 23812
- InChIKey
- KUYHODCSVOHJGX-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(C1CCN(CC1)c2ncccc2[N+](=O)[O-])
- Standard InChI
- InChI=1S/C17H19N3O3/c1-23-16-7-3-2-5-14(16)13-8-11-19(12-9-13)17-15(20(21)22)6-4-10-18-17/h2-7,10,13H,8-9,11-12H2,1H3
- Stored Murcko scaffold
- n1ccccc1N2CCC(c3ccccc3)CC2
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.
No other molecules currently have this stored scaffold.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.878
- 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.
Metabolite Likeness
Dataset #15 · ZINC19880354