Molecule card · MolClass #14102
3068375
3068375: 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
- 14102
- InChIKey
- DOGVZKYWCRDUMO-NPJWPSRESA-N
- Canonical SMILES
- [N-]=[N+]=Nc4ccccc4(CC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)NCC(O)CO))
- Standard InChI
- InChI=1S/C29H30N8O6/c30-36-34-24-8-3-1-6-20(24)16-29(28(41)32-17-21(40)18-39)26(23-7-2-4-9-25(23)35-37-31)43-27(33-29)19-10-12-22(13-11-19)42-15-5-14-38/h1-4,6-13,21,26,38-40H,5,14-18H2,(H,32,41)/t21?,26-,29-/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
- 15
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 586.6 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.044
- 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 · 3068375