Molecule card · MolClass #14116
3187198
3187198: 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
- 14116
- InChIKey
- LKCCLFIDLBZAHD-DFRVAGQYSA-N
- Canonical SMILES
- [N-]=[N+]=NCc4ccccc4(CC2(N=C(OC2(c1ccccc1(CN=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)NCC(O)CO))
- Standard InChI
- InChI=1S/C31H34N8O6/c32-38-35-17-23-7-2-1-6-22(23)16-31(30(43)34-19-25(42)20-41)28(27-9-4-3-8-24(27)18-36-39-33)45-29(37-31)21-10-12-26(13-11-21)44-15-5-14-40/h1-4,6-13,25,28,40-42H,5,14-20H2,(H,34,43)/t25?,28-,31-/m1/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
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 17
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 614.653 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.308
- 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 · 3187198