Molecule card · MolClass #24534
4695-1149
4695-1149: 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
- Imported compound names
- 4695-1149Compound aggregation · compound_name
- MolClass ID
- 24534
- InChIKey
- WZNDYZRSRBKWKU-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)nnn2C4c5ccccc5(Oc3ccccc34)
- Standard InChI
- InChI=1S/C19H13N3O/c1-5-11-17-13(7-1)19(14-8-2-6-12-18(14)23-17)22-16-10-4-3-9-15(16)20-21-22/h1-12,19H
- Stored Murcko scaffold
- n1nn(c2ccccc12)C3c4ccccc4Oc5ccccc53
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.748
- 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.
Compound aggregation
Dataset #16 · 4695-1149