Molecule card · MolClass #16394
1410422
1410422: 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
- 16394
- InChIKey
- RSJWHNDPEDHXDH-UHFFFAOYSA-N
- Canonical SMILES
- CCNC2C(N)C(=O)Oc1ccccc12
- Standard InChI
- InChI=1S/C11H12N2O2/c1-2-13-10-7-5-3-4-6-8(7)15-11(14)9(10)12/h3-6,13H,2,12H2,1H3
- Stored Murcko scaffold
- O1[CH]C=Cc2ccccc12
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.
- LOPAC 00840#284
- LOPAC 01095#797
- coumarin#1231
- 3-Acetamidocoumarin#1305
- 3-Acetylcoumarin#1894
- Scopoletin#1897
- Esculetin#1908
- Hymecromone#1979
- PRENYLETIN#2162
- FRAXIDIN METHYL ETHER#2169
- HERNIARIN#2191
- OSTHOL#2201
- CITROPTEN#2256
- 3-HYDROXYCOUMARIN#2308
- 2107-76-8#2793
- 26093-31-2#3023
- 91-44-1#3660
- 92-48-8#3769
- 35231-44-8#3869
- 41934-47-8#6021
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 55.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.226 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.005
- 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 · 1410422