Molecule card · MolClass #24556
8007-8917
8007-8917: 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
- Imported compound names
- 8007-8917Compound aggregation · compound_name
- MolClass ID
- 24556
- InChIKey
- PRHZESQQQVROQZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N2N=C(C#N)C(N)=C(C#N)C2(=N)
- Standard InChI
- InChI=1S/C13H10N6O/c1-20-9-4-2-8(3-5-9)19-13(17)10(6-14)12(16)11(7-15)18-19/h2-5,17H,16H2,1H3
- Stored Murcko scaffold
- N1=CC=C[CH]N1c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.983
- 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.
Compound aggregation
Dataset #16 · 8007-8917