Molecule card · MolClass #15966
3022758
3022758: 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
- 15966
- InChIKey
- RLWJKEJLGWWHEU-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(C)C(C#N)C(N1)SC2CCCCC2(=O)
- Standard InChI
- InChI=1S/C14H16N2OS/c1-9-7-10(2)16-14(11(9)8-15)18-13-6-4-3-5-12(13)17/h7,13H,3-6H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1SC2[CH]CCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.488
- 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 · 3022758