Molecule card · MolClass #16456
1468801
1468801: 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
- 16456
- InChIKey
- VWSXFUINYBNAIR-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C(OC1C2Nc3ccccc3(NC2(=O)))c4ccccc4
- Standard InChI
- InChI=1S/C18H14N2O3/c21-14-10-15(11-6-2-1-3-7-11)23-17(14)16-18(22)20-13-9-5-4-8-12(13)19-16/h1-10,16-17,19H,(H,20,22)
- Stored Murcko scaffold
- O1C(=C[CH]C1C2[CH]Nc3ccccc3N2)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.061
- 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 · 1468801