Molecule card · MolClass #14168
3068058
3068058: 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
- 14168
- InChIKey
- NESQAINAYMBFIW-DSNYNDKXSA-N
- Canonical SMILES
- CC(C)(C)OC(=O)CCC2(N=C(OC2(c1ccccc1(CN=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)NCC(O)CO)
- Standard InChI
- InChI=1S/C30H39N5O8/c1-29(2,3)43-25(39)13-14-30(28(40)32-18-22(38)19-37)26(24-8-5-4-7-21(24)17-33-35-31)42-27(34-30)20-9-11-23(12-10-20)41-16-6-15-36/h4-5,7-12,22,26,36-38H,6,13-19H2,1-3H3,(H,32,40)/t22?,26-,30-/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
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 18
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 159.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 597.661 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.279
- 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 · 3068058