Molecule card · MolClass #15641
1911763
1911763: 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
- 15641
- InChIKey
- QGRSQXYAHNIEHJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1)n3nccc3(c2c(ccs2)Cl)
- Standard InChI
- InChI=1S/C14H10ClN3OS/c15-11-7-9-20-13(11)12-6-8-16-18(12)14(19)17-10-4-2-1-3-5-10/h1-9H,(H,17,19)
- Stored Murcko scaffold
- n1ccc(-c2sccc2)n1[CH]Nc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.768 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.659
- 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 · 1911763