Molecule card · MolClass #12068
3552205
3552205: 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
- 12068
- InChIKey
- ZZSJOLDICPVVAV-YBFXNURJSA-N
- Canonical SMILES
- Oc1ccccc1C(=O)NN=Cc3c(O)ccc2ccccc23
- Standard InChI
- InChI=1S/C18H14N2O3/c21-16-8-4-3-7-14(16)18(23)20-19-11-15-13-6-2-1-5-12(13)9-10-17(15)22/h1-11,21-22H,(H,20,23)/b19-11+
- Stored Murcko scaffold
- N(=Cc1cccc2ccccc12)N[CH]c3ccccc3
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.
- 3552209#12069
- 1915102#12671
- Nc1ccccc1C(=O)NN=Cc1cccc2ccccc21#154450
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.148
- 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 · 3552205