Molecule card · MolClass #12564
1640060
1640060: 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
- 12564
- InChIKey
- RPPMBBAYGACGOV-UHFFFAOYSA-N
- Canonical SMILES
- CCc1cc2C(=O)C(COc2(cc1(O)))c4nc3ccccc3n4(C)
- Standard InChI
- InChI=1S/C19H16N2O3/c1-3-11-8-12-17(9-16(11)22)24-10-13(18(12)23)19-20-14-6-4-5-7-15(14)21(19)2/h4-10,22H,3H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1C3=COc4ccccc4[CH]3
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.16
- 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 · 1640060