Structure of molecule 13906

Molecule card · MolClass #13906

3068269

3068269: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
13906
InChIKey
XZUJCAZUVFIUNI-OZXSUGGESA-N
Canonical SMILES
[N-]=[N+]=Nc1ccccc1C3OC(=NC3(Cc2ccccc2)(C(=O)O))c4ccc(cc4)OCCCO
Standard InChI
InChI=1S/C26H24N4O5/c27-30-29-22-10-5-4-9-21(22)23-26(25(32)33,17-18-7-2-1-3-8-18)28-24(35-23)19-11-13-20(14-12-19)34-16-6-15-31/h1-5,7-14,23,31H,6,15-17H2,(H,32,33)/t23-,26-/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.

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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
10
CDK 2.12 · 2026-08-19
Topological polar surface area
100.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
472.494 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.587
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Auto-fluorescence Prediction

    Dataset #13 · 3068269