Molecule card · MolClass #13939
3187109
3187109: 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
- 13939
- InChIKey
- PPJXKCRKHCBIBS-LSYYVWMOSA-N
- Canonical SMILES
- COC(=O)C3(Cc1ccccc1(CN=[N+]=[N-]))(N=C(OC3(c2ccccc2(N=[N+]=[N-])))c4ccc(cc4)OCCCO)
- Standard InChI
- InChI=1S/C28H27N7O5/c1-38-27(37)28(17-20-7-2-3-8-21(20)18-31-34-29)25(23-9-4-5-10-24(23)33-35-30)40-26(32-28)19-11-13-22(14-12-19)39-16-6-15-36/h2-5,7-14,25,36H,6,15-18H2,1H3/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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 541.559 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.588
- 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 · 3187109