Molecule card · MolClass #16438
2063027
2063027: 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
- 16438
- InChIKey
- ONBFIMNJWMDISZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2nnc1ccccn12)N3CCc4ccccc4(C3)
- Standard InChI
- InChI=1S/C17H16N4OS/c22-16(20-10-8-13-5-1-2-6-14(13)11-20)12-23-17-19-18-15-7-3-4-9-21(15)17/h1-7,9H,8,10-12H2
- Stored Murcko scaffold
- n1nc2ccccn2c1SC[CH]N3Cc4ccccc4CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.056
- 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 · 2063027