Molecule card · MolClass #13922
3068361
3068361: 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
- 13922
- InChIKey
- CHYRVWRDWOURNT-POURPWNDSA-N
- Canonical SMILES
- COCCCNC(=O)C3(Cc1ccccc1(N=[N+]=[N-]))(N=C(OC3(c2ccccc2))c4ccc(cc4)OCCCO)
- Standard InChI
- InChI=1S/C30H33N5O5/c1-38-19-7-17-32-29(37)30(21-24-11-5-6-12-26(24)34-35-31)27(22-9-3-2-4-10-22)40-28(33-30)23-13-15-25(16-14-23)39-20-8-18-36/h2-6,9-16,27,36H,7-8,17-21H2,1H3,(H,32,37)/t27-,30-/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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 15
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 543.615 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.545
- 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 · 3068361