Molecule card · MolClass #16342
1972160
1972160: 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
- 16342
- InChIKey
- VXCWSFTWXZZORN-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(cc2(COc1ccccc1(C)))C4C(C#N)=C(N)OC=3CC(C)(C)CC(=O)C=34
- Standard InChI
- InChI=1S/C27H28N2O4/c1-16-7-5-6-8-21(16)32-15-18-11-17(9-10-22(18)31-4)24-19(14-28)26(29)33-23-13-27(2,3)12-20(30)25(23)24/h5-11,24H,12-13,15,29H2,1-4H3
- Stored Murcko scaffold
- O1C=CC(c2cccc(c2)COc3ccccc3)C=4[CH]CCCC14
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
- 4
- 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
- 94.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.523 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.521
- 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 · 1972160