Molecule card · MolClass #15690
1590010
1590010: 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
- 15690
- InChIKey
- XVMYFGAQNMMDHQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2ncc(Cc1ccc(F)cc1)s2)C3CCCO3
- Standard InChI
- InChI=1S/C15H15FN2O2S/c16-11-5-3-10(4-6-11)8-12-9-17-15(21-12)18-14(19)13-2-1-7-20-13/h3-6,9,13H,1-2,7-8H2,(H,17,18,19)
- Stored Murcko scaffold
- n1cc(sc1N[CH]C2OCCC2)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.763
- 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 · 1590010