Molecule card · MolClass #16606
1545881
1545881: 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
- 16606
- InChIKey
- DOMNEGVPSIUZGT-UHFFFAOYSA-N
- Canonical SMILES
- Cn1ccnc1SCC(=O)Nc3cccc2ccccc23
- Standard InChI
- InChI=1S/C16H15N3OS/c1-19-10-9-17-16(19)21-11-15(20)18-14-8-4-6-12-5-2-3-7-13(12)14/h2-10H,11H2,1H3,(H,18,20)
- Stored Murcko scaffold
- n1cc[nH]c1SC[CH]Nc2cccc3ccccc32
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.376 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 · 1545881