Molecule card · MolClass #15958
1968289
1968289: 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
- 15958
- InChIKey
- TWDDXRZWAVPNRV-UHFFFAOYSA-N
- Canonical SMILES
- Cc3onc(c3(COC(=O)NNC(=O)CC2C(=O)Nc1ccccc1S2))c4c(cccc4Cl)Cl
- Standard InChI
- InChI=1S/C22H18Cl2N4O5S/c1-11-12(20(28-33-11)19-13(23)5-4-6-14(19)24)10-32-22(31)27-26-18(29)9-17-21(30)25-15-7-2-3-8-16(15)34-17/h2-8,17H,9-10H2,1H3,(H,25,30)(H,26,29)(H,27,31)
- Stored Murcko scaffold
- n1occ(c1-c2ccccc2)CO[CH]NN[CH]CC3Sc4ccccc4N[CH]3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 521.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.97
- 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 · 1968289