Molecule card · MolClass #15726
3118993
3118993: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 6049-0124Compound aggregation · compound_name
- MolClass ID
- 15726
- InChIKey
- IJRYCIXFVOIROC-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCc2c(C1)sc3NC(NC(=O)c23)c5ccc(COc4cccc(c4)C(F)(F)F)o5
- Standard InChI
- InChI=1S/C23H22F3N3O3S/c1-2-29-9-8-16-18(11-29)33-22-19(16)21(30)27-20(28-22)17-7-6-15(32-17)12-31-14-5-3-4-13(10-14)23(24,25)26/h3-7,10,20,28H,2,8-9,11-12H2,1H3,(H,27,30)
- Stored Murcko scaffold
- o1c(ccc1C2N[CH]c3c(sc4c3CCNC4)N2)COc5ccccc5
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 477.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.287
- 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 · 3118993
Compound aggregation
Dataset #16 · 6049-0124