Molecule card · MolClass #18274
1945168
1945168: 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
- 18274
- InChIKey
- RLGLVKGNWJHFFE-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc4c(cc2(NCc1cccc(c1)[N+](=O)[O-]))oc3ccccc34
- Standard InChI
- InChI=1S/C20H16N2O4/c1-25-20-10-16-15-7-2-3-8-18(15)26-19(16)11-17(20)21-12-13-5-4-6-14(9-13)22(23)24/h2-11,21H,12H2,1H3
- Stored Murcko scaffold
- o1c2ccccc2c3ccc(cc13)NCc4ccccc4
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
- 1
- 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
- 77.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.072
- 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 · 1945168