Molecule card · MolClass #17718
1983249
1983249: 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
- 17718
- InChIKey
- UTGMWGAYUQYJNN-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C(=Cc1ccccc1Cl)Sc4nnc(c2ccccc2)n34
- Standard InChI
- InChI=1S/C17H10ClN3OS/c18-13-9-5-4-8-12(13)10-14-16(22)21-15(19-20-17(21)23-14)11-6-2-1-3-7-11/h1-10H
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3[CH]C(Sc13)=Cc4ccccc4
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.8 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.874
- 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 · 1983249