Molecule card · MolClass #18354
1954186
1954186: 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
- 18354
- InChIKey
- MJLQHXYMKGIIOH-OSSHZHTKSA-N
- Canonical SMILES
- OC2CSC(=NN=Cc1ccccc1)N2c3cccc(c3)C(F)(F)F
- Standard InChI
- InChI=1S/C17H12F3N3OS/c18-17(19,20)13-7-4-8-14(9-13)23-15(24)11-25-16(23)22-21-10-12-5-2-1-3-6-12/h1-11,24H/b21-10+,22-16?
- Stored Murcko scaffold
- N(N=C1SC=CN1c2ccccc2)=Cc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.874
- 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 · 1954186