Molecule card · MolClass #17108
3123074
3123074: 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
- 17108
- InChIKey
- PDKGMIZMVYLJSQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nnc(SCCCC(=O)c1ccc(cc1)C(C)(C)C)s2
- Standard InChI
- InChI=1S/C17H22N2OS2/c1-12-18-19-16(22-12)21-11-5-6-15(20)13-7-9-14(10-8-13)17(2,3)4/h7-10H,5-6,11H2,1-4H3
- Stored Murcko scaffold
- n1nc(sc1)SCCC[CH]c2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.502 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.829
- 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 · 3123074