Molecule card · MolClass #16203
1971302
1971302: 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
- 16203
- InChIKey
- NRTFCOJAQWNMDB-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c4c1CCCCc1sc4(NC(N2c3ccccc3)SCCS(=O)(=O)F)
- Standard InChI
- InChI=1S/C18H17FN2O3S3/c19-27(23,24)11-10-25-18-20-16-15(13-8-4-5-9-14(13)26-16)17(22)21(18)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
- Stored Murcko scaffold
- N1=CN([CH]c2c1sc3c2CCCC3)c4ccccc4
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.
- 1946201#16189
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.537 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.655
- 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 · 1971302