Molecule card · MolClass #24561
8009-2510
8009-2510: 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
- 8009-2510Compound aggregation · compound_name
- MolClass ID
- 24561
- InChIKey
- QQXJTCZSGZSZMT-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCc3c(C1)nnn3(c2ccccc2)
- Standard InChI
- InChI=1S/C12H14N4/c1-15-8-7-12-11(9-15)13-14-16(12)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
- Stored Murcko scaffold
- n1nn(-c2ccccc2)c3c1CNCC3
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
- 33.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.203
- 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 · 8009-2510