Molecule card · MolClass #14691
1985761
1985761: 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
- 14691
- InChIKey
- ZLEARBLDVWPXKL-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c2nc(C#N)c(NCCCn1ccnc1)o2
- Standard InChI
- InChI=1S/C13H17N5O/c1-10(2)12-17-11(8-14)13(19-12)16-4-3-6-18-7-5-15-9-18/h5,7,9-10,16H,3-4,6H2,1-2H3
- Stored Murcko scaffold
- n1coc(c1)NCCCn2cncc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.552
- 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 · 1985761