Molecule card · MolClass #13794
1965207
1965207: 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
- 13794
- InChIKey
- VCRLEIBLXCVAPW-HXUWFJFHSA-N
- Canonical SMILES
- CCCC=C(CCC)C(NC(=O)c1ccco1)c2ccc(cc2)C(=O)OC
- Standard InChI
- InChI=1S/C22H27NO4/c1-4-6-9-16(8-5-2)20(23-21(24)19-10-7-15-27-19)17-11-13-18(14-12-17)22(25)26-3/h7,9-15,20H,4-6,8H2,1-3H3,(H,23,24)/t20-/m1/s1
- Stored Murcko scaffold
- o1cccc1[CH]NCc2ccccc2
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
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.694
- 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 · 1965207