Molecule card · MolClass #14822
1154960
1154960: 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
- 14822
- InChIKey
- LZMBREQLCJDFRP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2NC(=O)NC2(Cn1ccnc1)
- Standard InChI
- InChI=1S/C10H10N4O3/c1-2-17-9(15)8-7(12-10(16)13-8)5-14-4-3-11-6-14/h3-4,6H,2,5H2,1H3
- Stored Murcko scaffold
- N=1[CH]N=C(C1)Cn2cncc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.212 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.669
- 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 · 1154960