Molecule card · MolClass #17041
1983288
1983288: 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
- 17041
- InChIKey
- DSKZRYRDERKMLX-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(CC(Cl)(Cl)Cl)c1C(=O)CC(C)(C)Cc1n2(CCC(=O)O)
- Standard InChI
- InChI=1S/C16H20Cl3NO3/c1-9-10(6-16(17,18)19)14-11(20(9)5-4-13(22)23)7-15(2,3)8-12(14)21/h4-8H2,1-3H3,(H,22,23)
- Stored Murcko scaffold
- c1cc2[CH]CCCc2[nH]1
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.
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
- 59.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.694 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.642
- 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 · 1983288