Molecule card · MolClass #24926
4483-1369
4483-1369: 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
- Imported compound names
- 4483-1369Compound aggregation · compound_name
- MolClass ID
- 24926
- InChIKey
- MQZSVWVJONYPDK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN2C(=O)C3C1C=CC(C1)C3(C2(=O)))OCC(=O)c4ccc(cc4)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C19H16N2O7/c22-14(10-3-5-13(6-4-10)21(26)27)9-28-15(23)8-20-18(24)16-11-1-2-12(7-11)17(16)19(20)25/h1-6,11-12,16-17H,7-9H2
- Stored Murcko scaffold
- O([CH]CN1[CH]C2C3C=CC(C3)C2[CH]1)C[CH]c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.095
- 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.
Compound aggregation
Dataset #16 · 4483-1369