Molecule card · MolClass #16349
3120624
3120624: 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
- 16349
- InChIKey
- ZJXKWATXDILAMJ-UHFFFAOYSA-N
- Canonical SMILES
- CCn3cc4CCc2oc(C(=O)Nc1ccc(cc1)Cl)c(C)c2c4(n3)
- Standard InChI
- InChI=1S/C19H18ClN3O2/c1-3-23-10-12-4-9-15-16(17(12)22-23)11(2)18(25-15)19(24)21-14-7-5-13(20)6-8-14/h5-8,10H,3-4,9H2,1-2H3,(H,21,24)
- Stored Murcko scaffold
- n1[nH]cc2c1-c3cc(oc3CC2)[CH]Nc4ccccc4
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
- 2
- 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
- 60.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.819 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.829
- 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 · 3120624