Molecule card · MolClass #16848
1976985
1976985: 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
- 16848
- InChIKey
- MOLNPFQNOMYEOQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2nnc(NC(=O)c1cccs1)s2)Nc3cc(ccc3Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C16H10ClF3N4O2S3/c17-9-4-3-8(16(18,19)20)6-10(9)21-12(25)7-28-15-24-23-14(29-15)22-13(26)11-2-1-5-27-11/h1-6H,7H2,(H,21,25)(H,22,23,26)
- Stored Murcko scaffold
- n1nc(sc1SC[CH]Nc2ccccc2)N[CH]c3sccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 165.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 478.923 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.851
- 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 · 1976985