Structure of molecule 13890

Molecule card · MolClass #13890

3068197

3068197: 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
13890
InChIKey
MMWOBKOUOMGINH-OZXSUGGESA-N
Canonical SMILES
[N-]=[N+]=Nc4ccccc4(CC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)O))
Standard InChI
InChI=1S/C26H23N7O5/c27-32-30-21-8-3-1-6-18(21)16-26(25(35)36)23(20-7-2-4-9-22(20)31-33-28)38-24(29-26)17-10-12-19(13-11-17)37-15-5-14-34/h1-4,6-13,23,34H,5,14-16H2,(H,35,36)/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
9
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
113.07 Ų
CDK 2.12 · 2026-08-19
Molecular weight
513.506 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.635
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 · 3068197