Molecule card · MolClass #13902
3068237
3068237: 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
- 13902
- InChIKey
- JXNQESNZXGEEFY-ATIYNZHBSA-N
- Canonical SMILES
- CC(C)(C)OC(=O)CCC2(N=C(OC2(c1ccccc1))c3ccc(cc3)OCCCO)(C(=O)O)
- Standard InChI
- InChI=1S/C26H31NO7/c1-25(2,3)34-21(29)14-15-26(24(30)31)22(18-8-5-4-6-9-18)33-23(27-26)19-10-12-20(13-11-19)32-17-7-16-28/h4-6,8-13,22,28H,7,14-17H2,1-3H3,(H,30,31)/t22-,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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 469.528 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.19
- 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 · 3068237