Molecule card · MolClass #16675
3033293
3033293: 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
- 16675
- InChIKey
- IQJUWMHFBNWICT-UHFFFAOYSA-N
- Canonical SMILES
- CCC3CCCCN3(C(=O)Cn2c(cc1c2(cc(Cl)s1))C(=O)OC)
- Standard InChI
- InChI=1S/C17H21ClN2O3S/c1-3-11-6-4-5-7-19(11)16(21)10-20-12-9-15(18)24-14(12)8-13(20)17(22)23-2/h8-9,11H,3-7,10H2,1-2H3
- Stored Murcko scaffold
- s1ccc2c1ccn2C[CH]N3CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.88 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.052
- 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 · 3033293