Molecule card · MolClass #13362
1726164
1726164: 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
- 13362
- InChIKey
- BWHHRKLHEQHRME-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c1ccccc1N5C(=O)c2ccccc2N4CCC3C45
- Standard InChI
- InChI=1S/C18H12N2O2/c21-16-11-5-1-4-8-15(11)20-17-13(16)9-10-19(17)14-7-3-2-6-12(14)18(20)22/h1-8H,9-10H2
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]C3=C4N2[CH]c5ccccc5N4CC3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.831
- 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 · 1726164