Molecule card · MolClass #14022
3186363
3186363: 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
- 14022
- InChIKey
- IUASOVGLWFOMQR-ZEQKJWHPSA-N
- Canonical SMILES
- C=CCC2(N=C(OC2(c1ccccc1))c3ccc(cc3)OCCCO)(C(=O)NCCCOC)
- Standard InChI
- InChI=1S/C26H32N2O5/c1-3-15-26(25(30)27-16-7-18-31-2)23(20-9-5-4-6-10-20)33-24(28-26)21-11-13-22(14-12-21)32-19-8-17-29/h3-6,9-14,23,29H,1,7-8,15-19H2,2H3,(H,27,30)/t23-,26-/m1/s1
- Stored Murcko scaffold
- N1=C(OC(c2ccccc2)C1)c3ccccc3
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.544 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.613
- 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 · 3186363