Molecule card · MolClass #17144
3029578
3029578: 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
- 17144
- InChIKey
- QQNPPLAANJNGGZ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2Nc3nnc(cc3(Nc2(c1)))c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C16H11ClN4/c17-11-7-5-10(6-8-11)14-9-15-16(21-20-14)19-13-4-2-1-3-12(13)18-15/h1-9,18H,(H,19,21)
- Stored Murcko scaffold
- n1nc2Nc3ccccc3Nc2cc1-c4ccccc4
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.
- 858577#28242
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.739 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.479
- 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 · 3029578