Structure of molecule 13938

Molecule card · MolClass #13938

3068406

3068406: 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
13938
InChIKey
OYWZSVKWLRDOQB-LEAFIULHSA-N
Canonical SMILES
[N-]=[N+]=NCc4ccccc4(CC2(N=C(OC2(c1ccccc1(CN=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)O))
Standard InChI
InChI=1S/C28H27N7O5/c29-34-31-17-21-7-2-1-6-20(21)16-28(27(37)38)25(24-9-4-3-8-22(24)18-32-35-30)40-26(33-28)19-10-12-23(13-11-19)39-15-5-14-36/h1-4,6-13,25,36H,5,14-18H2,(H,37,38)/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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
113.07 Ų
CDK 2.12 · 2026-08-19
Molecular weight
541.559 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.899
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 · 3068406