Molecule card · MolClass #14698
1613744
1613744: 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
- 14698
- InChIKey
- OTDNNCSNRCHMTD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(co1)C(=O)n3cnc2c(N)ncnc23
- Standard InChI
- InChI=1S/C11H9N5O2/c1-6-2-7(3-18-6)11(17)16-5-15-8-9(12)13-4-14-10(8)16/h2-5H,1H3,(H2,12,13,14)
- Stored Murcko scaffold
- n1cnc2c(ncn2[CH]c3cocc3)c1
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.222 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.206
- 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 · 1613744