Molecule card · MolClass #12057
3551957
3551957: 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
- 12057
- InChIKey
- IJZILDJVOPMMJT-CGZFJWOTSA-N
- Canonical SMILES
- Oc1ccccc1C(=O)NN=CC(=Cc2ccccc2)Br
- Standard InChI
- InChI=1S/C16H13BrN2O2/c17-13(10-12-6-2-1-3-7-12)11-18-19-16(21)14-8-4-5-9-15(14)20/h1-11,20H,(H,19,21)/b13-10-,18-11+
- 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.
- 3552041#12061
- 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
- 345.191 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.395
- 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 · 3551957