Molecule card · MolClass #15816
2061179
2061179: 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
- 15816
- InChIKey
- PKLCKHIGKGAWAC-CMDGGOBGSA-N
- Canonical SMILES
- Cc2cc(NC(=O)C=Cc1cccs1)n(n2)c3ccccc3C(F)(F)F
- Standard InChI
- InChI=1S/C18H14F3N3OS/c1-12-11-16(22-17(25)9-8-13-5-4-10-26-13)24(23-12)15-7-3-2-6-14(15)18(19,20)21/h2-11H,1H3,(H,22,25)/b9-8+
- Stored Murcko scaffold
- n1ccc(N[CH]C=Cc2sccc2)n1-c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.378
- 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 · 2061179