Molecule card · MolClass #14986
2060752
2060752: 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
- 14986
- InChIKey
- YLDLLMKSDOSXMN-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(cc1)C=3CSc4nnc(Cc2ccccc2)n4(N=3)
- Standard InChI
- InChI=1S/C17H13FN4S/c18-14-8-6-13(7-9-14)15-11-23-17-20-19-16(22(17)21-15)10-12-4-2-1-3-5-12/h1-9H,10-11H2
- Stored Murcko scaffold
- n1nc(n2N=C(c3ccccc3)CSc12)Cc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.51
- 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 · 2060752