Molecule card · MolClass #13908
3187008
3187008: 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
- 13908
- InChIKey
- FYOGVSAJIZFDNK-WNJJXGMVSA-N
- Canonical SMILES
- COC(=O)C3(Cc1ccccc1(CN=[N+]=[N-]))(N=C(OC3(c2ccccc2(CN=[N+]=[N-])))c4ccc(cc4)OCCCO)
- Standard InChI
- InChI=1S/C29H29N7O5/c1-39-28(38)29(17-21-7-2-3-8-22(21)18-32-35-30)26(25-10-5-4-9-23(25)19-33-36-31)41-27(34-29)20-11-13-24(14-12-20)40-16-6-15-37/h2-5,7-14,26,37H,6,15-19H2,1H3/t26-,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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 555.586 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.22
- 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 · 3187008