Molecule card · MolClass #17690
3027533
3027533: 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
- 17690
- InChIKey
- LTUOJWPPNXUGHQ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2oc3CC(C)(C)C1Nc4ccccc4(NC1c3(c2(C)))
- Standard InChI
- InChI=1S/C19H18N2O3/c1-10-14-13(24-16(10)18(22)23-4)9-19(2,3)17-15(14)20-11-7-5-6-8-12(11)21-17/h5-8H,9H2,1-4H3
- Stored Murcko scaffold
- n1c2ccccc2nc3c1-c4ccoc4CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.306
- 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 · 3027533