Molecule card · MolClass #12061
3552041
3552041: 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
- 12061
- InChIKey
- BCGXWFSQSOPZSL-YIERNNEGSA-N
- Canonical SMILES
- Oc1ccccc1C(=O)NN=CC=Cc2ccccc2
- Standard InChI
- InChI=1S/C16H14N2O2/c19-15-11-5-4-10-14(15)16(20)18-17-12-6-9-13-7-2-1-3-8-13/h1-12,19H,(H,18,20)/b9-6+,17-12+
- Stored Murcko scaffold
- N(=CC=Cc1ccccc1)N[CH]c2ccccc2
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.
- 3551957#12057
- 1917440#13002
- [O-][N+](=O)c1ccccc1C(=O)NN=CC(Br)=Cc1ccccc1#152270
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.642
- 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.
BetaCell Transdifferentiation
Dataset #11 · 3552041