Molecule card · MolClass #17921
1942654
1942654: 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
- 17921
- InChIKey
- ZVGGDAIRVRAWOL-IUXPMGMMSA-N
- Canonical SMILES
- CCOc2cccc(C=NNC(=O)C1CNCCN1)c2(O)
- Standard InChI
- InChI=1S/C14H14N4O3/c1-2-21-12-5-3-4-10(13(12)19)8-17-18-14(20)11-9-15-6-7-16-11/h3-9,19H,2H2,1H3,(H,18,20)/b17-8-
- Stored Murcko scaffold
- n1ccnc(c1)[CH]NN=Cc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.293
- 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 · 1942654