Molecule card · MolClass #16074
1982962
1982962: 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
- 16074
- InChIKey
- VSOAOCAJFDLOIT-UHFFFAOYSA-N
- Canonical SMILES
- Cc3c1CCN4C(=O)OC(C)(C)C4(C)(c2cccc(c12)n3(C))
- Standard InChI
- InChI=1S/C18H22N2O2/c1-11-12-9-10-20-16(21)22-17(2,3)18(20,4)13-7-6-8-14(15(12)13)19(11)5/h6-8H,9-10H2,1-5H3
- Stored Murcko scaffold
- O1[CH]N2CCc3c[nH]c4cccc(c43)C2C1
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.
- 7966572#35861
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.912
- 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 · 1982962