Molecule card · MolClass #13901
3186902
3186902: 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
- 13901
- InChIKey
- MULJWNBROAHQED-LSYYVWMOSA-N
- Canonical SMILES
- NC(=O)C3(Cc1ccccc1(CN=[N+]=[N-]))(N=C(OC3(c2ccccc2(CN=[N+]=[N-])))c4ccc(cc4)OCCCO)
- Standard InChI
- InChI=1S/C28H28N8O4/c29-27(38)28(16-20-6-1-2-7-21(20)17-32-35-30)25(24-9-4-3-8-22(24)18-33-36-31)40-26(34-28)19-10-12-23(13-11-19)39-15-5-14-37/h1-4,6-13,25,37H,5,14-18H2,(H2,29,38)/t25-,28-/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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 540.574 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.171
- 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 · 3186902