Molecule card · MolClass #15408
2070164
2070164: 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
- 15408
- InChIKey
- GNMIZFDTQTZKRL-QHHAFSJGSA-N
- Canonical SMILES
- O=C2NC(=S)SC2(=Cc1cc(cs1)Br)
- Standard InChI
- InChI=1S/C8H4BrNOS3/c9-4-1-5(13-3-4)2-6-7(11)10-8(12)14-6/h1-3H,(H,10,11,12)/b6-2+
- Stored Murcko scaffold
- s1cccc1C=C2S[CH]N[CH]2
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.
- 5489017#73873
- O=C1NC(=S)SC1=Cc1ccc([N+](=O)[O-])s1#151757
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.226 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.022
- 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 · 2070164