Molecule card · MolClass #13917
3068323
3068323: 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
- 13917
- InChIKey
- QRBJALQCBASQEI-IGKIAQTJSA-N
- Canonical SMILES
- [N-]=[N+]=NCc4ccccc4(CC2(N=C(OC2(c1ccccc1))c3ccc(cc3)OCCCO)(C(=O)O))
- Standard InChI
- InChI=1S/C27H26N4O5/c28-31-29-18-22-10-5-4-9-21(22)17-27(26(33)34)24(19-7-2-1-3-8-19)36-25(30-27)20-11-13-23(14-12-20)35-16-6-15-32/h1-5,7-14,24,32H,6,15-18H2,(H,33,34)/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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 486.52 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.219
- 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 · 3068323