Molecule card · MolClass #17794
3124472
3124472: 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
- 17794
- InChIKey
- YTIMFQJDWPQFCC-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc(CCNC(=O)Cn1c3ncccc3(nc1SCc2ccc(C)cc2))cc4(OC)
- Standard InChI
- InChI=1S/C26H28N4O3S/c1-18-6-8-20(9-7-18)17-34-26-29-21-5-4-13-28-25(21)30(26)16-24(31)27-14-12-19-10-11-22(32-2)23(15-19)33-3/h4-11,13,15H,12,14,16-17H2,1-3H3,(H,27,31)
- Stored Murcko scaffold
- n1cccc2nc(SCc3ccccc3)n(c12)C[CH]NCCc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 476.593 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.273
- 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 · 3124472