Structure of molecule 13918

Molecule card · MolClass #13918

3068325

3068325: 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
13918
InChIKey
OATFPBHLXIOULI-DENIHFKCSA-N
Canonical SMILES
C=CCC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)O)
Standard InChI
InChI=1S/C22H22N4O5/c1-2-12-22(21(28)29)19(17-6-3-4-7-18(17)25-26-23)31-20(24-22)15-8-10-16(11-9-15)30-14-5-13-27/h2-4,6-11,19,27H,1,5,12-14H2,(H,28,29)/t19-,22-/m1/s1
Stored Murcko scaffold
N1=C(OC(c2ccccc2)C1)c3ccccc3

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
422.435 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.703
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 · 3068325