Molecule card · MolClass #24923
4358-6077
4358-6077: 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
- 4358-6077Compound aggregation · compound_name
- MolClass ID
- 24923
- InChIKey
- XOKVKNWASIHRRR-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3=C(C)Nc1nnnn1C3(c2ccc(O)cc2)
- Standard InChI
- InChI=1S/C14H15N5O3/c1-3-22-13(21)11-8(2)15-14-16-17-18-19(14)12(11)9-4-6-10(20)7-5-9/h4-7,12,20H,3H2,1-2H3,(H,15,16,18)
- Stored Murcko scaffold
- n1nc2NC=CC(c3ccccc3)n2n1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.344
- 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 · 4358-6077