Molecule card · MolClass #17096
1913301
1913301: 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
- 17096
- InChIKey
- TWEWBQDHCIZXBC-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1C(C)NC2c3ccccc3(OC(=N)C2(C1(C)))
- Standard InChI
- InChI=1S/C17H16N2O3/c1-4-21-17(20)13-9(2)14-15(19-10(13)3)11-7-5-6-8-12(11)22-16(14)18/h5-8,18H,4H2,1-3H3
- Stored Murcko scaffold
- n1cccc2[CH]Oc3ccccc3-c12
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.
- 7969449#32688
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.255
- 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 · 1913301