Molecule card · MolClass #15808
1609560
1609560: 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
- 15808
- InChIKey
- YYDPPCFHBJUJMY-UHFFFAOYSA-N
- Canonical SMILES
- OC=3C(=O)N(c1nncs1)C(c2ccccc2(F))C=3C(=O)c4cccs4
- Standard InChI
- InChI=1S/C17H10FN3O3S2/c18-10-5-2-1-4-9(10)13-12(14(22)11-6-3-7-25-11)15(23)16(24)21(13)17-20-19-8-26-17/h1-8,13,23H
- Stored Murcko scaffold
- n1nc(sc1)N2[CH]C=C([CH]c3sccc3)C2c4ccccc4
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
- 139.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.494
- 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 · 1609560