Molecule card · MolClass #17650
1986824
1986824: 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
- 17650
- InChIKey
- WKJWLEGWGYPNRN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2cc(no2)C(=O)NCCCn3ccnc3
- Standard InChI
- InChI=1S/C17H18N4O3/c1-23-14-5-3-13(4-6-14)16-11-15(20-24-16)17(22)19-7-2-9-21-10-8-18-12-21/h3-6,8,10-12H,2,7,9H2,1H3,(H,19,22)
- Stored Murcko scaffold
- n1ccn(c1)CCCN[CH]c2noc(c2)-c3ccccc3
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.
- 3236500#10093
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.712
- 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 · 1986824