Molecule card · MolClass #17809
1907904
1907904: 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
- 17809
- InChIKey
- PFDAGLSMZKVGBH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccc(cc1)Br)c3cnc(Nc2ccccc2Cl)s3
- Standard InChI
- InChI=1S/C16H10BrClN2OS/c17-11-7-5-10(6-8-11)15(21)14-9-19-16(22-14)20-13-4-2-1-3-12(13)18/h1-9H,(H,19,20)
- Stored Murcko scaffold
- n1cc(sc1Nc2ccccc2)[CH]c3ccccc3
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
- 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
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.687 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.829
- 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 · 1907904