Molecule card · MolClass #12835

1912663

1912663: 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: 12835
InChIKey: ORXAOOMGVHZKTC-YBFXNURJSA-N
Canonical SMILES: Cc1ccc(cc1[N+](=O)[O-])N=Cc3c(O)ccc2ccccc23
Standard InChI: InChI=1S/C18H14N2O3/c1-12-6-8-14(10-17(12)20(22)23)19-11-16-15-5-3-2-4-13(15)7-9-18(16)21/h2-11,21H,1H3/b19-11+
Stored Murcko scaffold: N(=Cc1cccc2ccccc12)c3ccccc3

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.

1913230#11272
1912671#12492
1912673#12500
1914567#12601
1916536#12888
1912669#13242
1252-1580#24352

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.316 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.144; 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 · 1912663