Molecule card · MolClass #15046
3124302
3124302: 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
- 15046
- InChIKey
- ZBBVJAIRIZJBTL-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CCc1c(C)nn(c1(C))c2ccc(nn2)Cl
- Standard InChI
- InChI=1S/C14H17ClN4O2/c1-4-21-14(20)8-5-11-9(2)18-19(10(11)3)13-7-6-12(15)16-17-13/h6-7H,4-5,8H2,1-3H3
- Stored Murcko scaffold
- n1nc(ccc1)-n2nccc2
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.
- 1093273#14812
- 1983510#15020
- ZINC21953597#23535
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.764 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.044
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3124302