Molecule card · MolClass #16718
3023606
3023606: 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
- 16718
- InChIKey
- HGHFCKIPONMGKZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C3N=C(N1CCOCC1)SC3(=C2CCCC2)
- Standard InChI
- InChI=1S/C12H16N2O2S/c15-11-10(9-3-1-2-4-9)17-12(13-11)14-5-7-16-8-6-14/h1-8H2
- Stored Murcko scaffold
- N=1[CH]C(SC1N2CCOCC2)=C3CCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.516
- 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 · 3023606