Molecule card · MolClass #4469
123016-76-2
123016-76-2: 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
- 4469
- InChIKey
- XVUSKMFUTWIAKL-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)N(c1ccccc1)c2ccc(cc2)C(=O)O
- Standard InChI
- InChI=1S/C14H12N2O3/c15-14(19)16(11-4-2-1-3-5-11)12-8-6-10(7-9-12)13(17)18/h1-9H,(H2,15,19)(H,17,18)
- Stored Murcko scaffold
- [N](c1ccccc1)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.
- 13114-72-2#3223
- 603-54-3#4456
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.721
- 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.
Toxicity Benchmark
Dataset #5 · 123016-76-2