Molecule card · MolClass #16117
1911958
1911958: 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
- 16117
- InChIKey
- MDFGTHLKURMIBS-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1c(C)nn(c1(C))C3CCNc2cc(ccc23)Cl
- Standard InChI
- InChI=1S/C17H16ClN3O2/c1-4-23-17(22)16-10(2)20-21(11(16)3)15-7-8-19-14-9-12(18)5-6-13(14)15/h5-9H,4H2,1-3H3
- Stored Murcko scaffold
- n1ccc(c2ccccc12)-n3nccc3
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.
- 49666225#33543
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.781 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.608
- 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 · 1911958