Molecule card · MolClass #13959
3068380
3068380: 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
- 13959
- InChIKey
- JAEHKPFLNDKFQD-YMFNZCJASA-N
- Canonical SMILES
- [N-]=[N+]=Nc1ccccc1C3OC(=NC3(Cc2ccccc2)(C(=O)NCC(O)CO))c4ccc(cc4)OCCCO
- Standard InChI
- InChI=1S/C29H31N5O6/c30-34-33-25-10-5-4-9-24(25)26-29(17-20-7-2-1-3-8-20,28(38)31-18-22(37)19-36)32-27(40-26)21-11-13-23(14-12-21)39-16-6-15-35/h1-5,7-14,22,26,35-37H,6,15-19H2,(H,31,38)/t22?,26-,29-/m0/s1
- Stored Murcko scaffold
- N1=C(OC(c2ccccc2)C1Cc3ccccc3)c4ccccc4
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 545.587 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.996
- 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 · 3068380