Structure of molecule 13579

Molecule card · MolClass #13579

1921782

1921782: 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
13579
InChIKey
AFKBDMGSPIEJHO-UHFFFAOYSA-N
Canonical SMILES
O=C(Cc1ccc(cc1)[N+](=O)[O-])N2CCN(CC2)c3ccc(cc3)[N+](=O)[O-]
Standard InChI
InChI=1S/C18H18N4O5/c23-18(13-14-1-3-16(4-2-14)21(24)25)20-11-9-19(10-12-20)15-5-7-17(8-6-15)22(26)27/h1-8H,9-13H2
Stored Murcko scaffold
c1ccc(cc1)N2CCN([CH]Cc3ccccc3)CC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
109.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
370.36 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.281
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.

  • Xenopus Actin Polymerization

    Dataset #12 · 1921782