Molecule card · MolClass #13883
3186996
3186996: 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
- 13883
- InChIKey
- XBJZBXJFWYUCAY-LEAFIULHSA-N
- Canonical SMILES
- COC(=O)C3(Cc1ccccc1)(N=C(OC3(c2ccccc2(CN=[N+]=[N-])))c4ccc(cc4)OCCCO)
- Standard InChI
- InChI=1S/C28H28N4O5/c1-35-27(34)28(18-20-8-3-2-4-9-20)25(24-11-6-5-10-22(24)19-30-32-29)37-26(31-28)21-12-14-23(15-13-21)36-17-7-16-33/h2-6,8-15,25,33H,7,16-19H2,1H3/t25-,28-/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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 500.547 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.54
- 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 · 3186996