Molecule card · MolClass #18415
1220029
1220029: 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
- 18415
- InChIKey
- NXBLBZJPIKPGDC-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cc2c(N)c(oc2(nc1(C)))C(=O)c3ccccc3
- Standard InChI
- InChI=1S/C18H16N2O4/c1-3-23-18(22)12-9-13-14(19)16(24-17(13)20-10(12)2)15(21)11-7-5-4-6-8-11/h4-9H,3,19H2,1-2H3
- Stored Murcko scaffold
- n1cccc2cc(oc12)[CH]c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.352
- 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 · 1220029