Molecule card · MolClass #13107

1918040

1918040: 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: 13107
InChIKey: ZEBJHFCREQHAHI-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccccc1[N+](=O)[O-])C4CC4(c2ccccc2)(c3ccccc3)
Standard InChI: InChI=1S/C22H18N2O3/c25-21(23-19-13-7-8-14-20(19)24(26)27)18-15-22(18,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18H,15H2,(H,23,25)
Stored Murcko scaffold: c1ccc(cc1)N[CH]C2CC2(c3ccccc3)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.

17508879#50562
17411757#50978

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.519; 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.

Xenopus Actin Polymerization
Dataset #12 · 1918040