Molecule card · MolClass #14996
1986230
1986230: 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
- 14996
- InChIKey
- OIHCKJRXKUGVFD-UHFFFAOYSA-N
- Canonical SMILES
- OCCNc3ncnc4c2c1CCCCc1c(nc2sc34)c5ccccc5
- Standard InChI
- InChI=1S/C21H20N4OS/c26-11-10-22-20-19-18(23-12-24-20)16-14-8-4-5-9-15(14)17(25-21(16)27-19)13-6-2-1-3-7-13/h1-3,6-7,12,26H,4-5,8-11H2,(H,22,23,24)
- Stored Murcko scaffold
- n1cnc2c(sc3nc(-c4ccccc4)c5c(c32)CCCC5)c1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.359
- 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 · 1986230