Molecule card · MolClass #18226
1913286
1913286: 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
- 18226
- InChIKey
- ICSVDILUGFSGSA-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nonc3(N=C1C(=O)c2ccccc2(C1(=O)))
- Standard InChI
- InChI=1S/C12H7N3O3/c1-6-12(15-18-14-6)13-9-10(16)7-4-2-3-5-8(7)11(9)17/h2-5H,1H3
- Stored Murcko scaffold
- n1onc(N=C2[CH]c3ccccc3[CH]2)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.203 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.839
- 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 · 1913286