Molecule card · MolClass #18378
1926421
1926421: 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
- 18378
- InChIKey
- HBSAEWDEHLSQDM-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)NC=2C(=O)N(C(=O)C=2Cl)c3cccc(c3Cl)Cl
- Standard InChI
- InChI=1S/C17H11Cl3N2O3/c1-25-10-5-2-4-9(8-10)21-15-14(20)16(23)22(17(15)24)12-7-3-6-11(18)13(12)19/h2-8,21H,1H3
- Stored Murcko scaffold
- c1ccc(cc1)Nc2ccn(c2)-c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.64 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.734
- 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 · 1926421