Molecule card · MolClass #17825
1393198
1393198: 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
- 17825
- InChIKey
- OFZDHHLXGXBNAA-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc2C4OCc1ccccc1N4(C(=O)c2c3(OC))
- Standard InChI
- InChI=1S/C17H15NO4/c1-20-13-8-7-11-14(15(13)21-2)16(19)18-12-6-4-3-5-10(12)9-22-17(11)18/h3-8,17H,9H2,1-2H3
- Stored Murcko scaffold
- O1Cc2ccccc2N3[CH]c4ccccc4C13
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
- 3
- 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
- 48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.475
- 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 · 1393198