Molecule card · MolClass #17504
1206562
1206562: 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
- 17504
- InChIKey
- NLLNNXYKYPLARY-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(NC(=O)c2c1CCC(C)Cc1sc2(NC(=O)C(C)(C)C))
- Standard InChI
- InChI=1S/C22H28N2O3S/c1-13-10-11-14-17(12-13)28-20(24-21(26)22(2,3)4)18(14)19(25)23-15-8-6-7-9-16(15)27-5/h6-9,13H,10-12H2,1-5H3,(H,23,25)(H,24,26)
- Stored Murcko scaffold
- s1cc([CH]Nc2ccccc2)c3c1CCCC3
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.
- 17513616#34985
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.536 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.447
- 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 · 1206562