Molecule card · MolClass #16766
3041411
3041411: 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
- 16766
- InChIKey
- QYPXOQMSCTZZGU-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2c1ccccn1c3c(ncnc23)c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C17H9ClN4/c18-12-6-4-11(5-7-12)15-17-16(21-10-20-15)13(9-19)14-3-1-2-8-22(14)17/h1-8,10H
- Stored Murcko scaffold
- n1cnc(-c2ccccc2)c3c1cc4ccccn43
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
- 1
- 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
- 53.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.734 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.234
- 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 · 3041411