Molecule card · MolClass #23854
ZINC11972178
ZINC11972178: 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
- ZINC11972178Metabolite Likeness · compound_name
- MolClass ID
- 23854
- InChIKey
- RJWKYHCBXUBSEP-JOCHJYFZSA-N
- Canonical SMILES
- O=C(NCc1ccccc1)C2CC(=NO2)C(c3ccccc3)c4ccccc4
- Standard InChI
- InChI=1S/C24H22N2O2/c27-24(25-17-18-10-4-1-5-11-18)22-16-21(26-28-22)23(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,22-23H,16-17H2,(H,25,27)/t22-/m1/s1
- Stored Murcko scaffold
- N=1OC([CH]NCc2ccccc2)CC1C(c3ccccc3)c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.824
- 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 · ZINC11972178