Molecule card · MolClass #13912
3067614
3067614: 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
- 13912
- InChIKey
- UFLAQIZZYXTOLZ-IGKIAQTJSA-N
- Canonical SMILES
- [N-]=[N+]=NCc4ccccc4(CC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)O))
- Standard InChI
- InChI=1S/C27H25N7O5/c28-33-30-17-20-7-2-1-6-19(20)16-27(26(36)37)24(22-8-3-4-9-23(22)32-34-29)39-25(31-27)18-10-12-21(13-11-18)38-15-5-14-35/h1-4,6-13,24,35H,5,14-17H2,(H,36,37)/t24-,27-/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
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 527.532 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.267
- 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 · 3067614