Molecule card · MolClass #12600
1516935
1516935: 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
- 12600
- InChIKey
- XUPPGDQYYBOGCG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)c2nc3cc(ccc3(o2))Cl)c4ccccc4
- Standard InChI
- InChI=1S/C20H13ClN2O2/c21-15-8-11-18-17(12-15)23-20(25-18)14-6-9-16(10-7-14)22-19(24)13-4-2-1-3-5-13/h1-12H,(H,22,24)
- Stored Murcko scaffold
- n1c(oc2ccccc12)-c3ccc(cc3)N[CH]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.
- 1718146#13502
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.783 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.74
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1516935