Molecule card · MolClass #17368
1987879
1987879: 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
- 17368
- InChIKey
- PXGRMVRACBMSDT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1CCCC1)c3cc2CSCc2s3
- Standard InChI
- InChI=1S/C12H15NOS2/c14-12(13-9-3-1-2-4-9)10-5-8-6-15-7-11(8)16-10/h5,9H,1-4,6-7H2,(H,13,14)
- Stored Murcko scaffold
- s1c([CH]NC2CCCC2)cc3c1CSC3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.921
- 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 · 1987879