Molecule card · MolClass #16933
1739357
1739357: 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
- 16933
- InChIKey
- BATSXFJGUKEUJW-UHFFFAOYSA-N
- Canonical SMILES
- Cn3cccc3(C(=O)NN2CCC(O)C(Cc1ccc(cc1Cl)Cl)C2(=O))
- Standard InChI
- InChI=1S/C18H15Cl2N3O3/c1-22-7-2-3-15(22)17(25)21-23-8-6-16(24)13(18(23)26)9-11-4-5-12(19)10-14(11)20/h2-8,10,24H,9H2,1H3,(H,21,25)
- Stored Murcko scaffold
- c1ccc(cc1)CC2=CC=CN([CH]2)N[CH]c3ccc[nH]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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.448
- 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 · 1739357