Molecule card · MolClass #15785
1908392
1908392: 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
- 15785
- InChIKey
- UMYJLCVYUZPHIT-UHFFFAOYSA-N
- Canonical SMILES
- Fc4cccc(c4(CSc2nc3nccc(C1CCCCN1)n3(n2)))Cl
- Standard InChI
- InChI=1S/C17H11ClFN5S/c18-12-4-3-5-13(19)11(12)10-25-17-22-16-21-9-7-15(24(16)23-17)14-6-1-2-8-20-14/h1-9H,10H2
- Stored Murcko scaffold
- n1ccc(-c2ncccc2)n3nc(nc13)SCc4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.821 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.635
- 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 · 1908392