Molecule card · MolClass #15377
1919649
1919649: 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
- 15377
- InChIKey
- OQUGZSSFKAXKFU-SFQUDFHCSA-N
- Canonical SMILES
- Cc1ccc3c(c1)c2CCCC(=NNC(N)=S)c2n3(C)
- Standard InChI
- InChI=1S/C15H18N4S/c1-9-6-7-13-11(8-9)10-4-3-5-12(14(10)19(13)2)17-18-15(16)20/h6-8H,3-5H2,1-2H3,(H3,16,18,20)/b17-12+
- Stored Murcko scaffold
- c1ccc2c(c1)[nH]c3[CH]CCCc32
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.204
- 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 · 1919649