Molecule card · MolClass #14757
1911774
1911774: 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
- 14757
- InChIKey
- QSCPSMBTVOUEAN-UHFFFAOYSA-N
- Canonical SMILES
- c1ccn(c1)c3nc4nccc(c2cccs2)n4(n3)
- Standard InChI
- InChI=1S/C13H9N5S/c1-2-8-17(7-1)13-15-12-14-6-5-10(18(12)16-13)11-4-3-9-19-11/h1-9H
- Stored Murcko scaffold
- n1ccc(-c2sccc2)n3nc(nc13)-n4cccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.785
- 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 · 1911774