Molecule card · MolClass #12651

1914894

1914894: 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: 12651
InChIKey: PBRWAQLRJROVMB-UHFFFAOYSA-N
Canonical SMILES: Nc1ccc(cc1[N+](=O)[O-])Oc2ccc(cc2)Oc3ccc(N)c(c3)[N+](=O)[O-]
Standard InChI: InChI=1S/C18H14N4O6/c19-15-7-5-13(9-17(15)21(23)24)27-11-1-2-12(4-3-11)28-14-6-8-16(20)18(10-14)22(25)26/h1-10H,19-20H2
Stored Murcko scaffold: O(c1ccccc1)c2ccc(Oc3ccccc3)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.

3491-12-1#8236
1920412#13487
1575916#13506
3810#22183
RJC 02400#58592

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.792; 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 · 1914894