Molecule card · MolClass #13063

1917704

1917704: 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: 13063
InChIKey: HOELDDRHIADZNV-UHFFFAOYSA-N
Canonical SMILES: CC(C)c2ccc(C)cc2(OCC(=O)Nc1cc(ccc1(C))[N+](=O)[O-])
Standard InChI: InChI=1S/C19H22N2O4/c1-12(2)16-8-5-13(3)9-18(16)25-11-19(22)20-17-10-15(21(23)24)7-6-14(17)4/h5-10,12H,11H2,1-4H3,(H,20,22)
Stored Murcko scaffold: O(c1ccccc1)C[CH]Nc2ccccc2

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.

2897831#10313
2885911#10317
874248#10647
1913222#11269
1729986#11292
1558037#11423
1915214#12697
1585073#12707
1516059#12722
1317701#12839
1507492#13129
1918361#13146
1340816#13548
1683-7085#24620
8004-5343#24941
24791756#34698
22407975#34875
17506519#35062
14729663#35314
17431855#50803

View all molecules with this scaffold →

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.634; 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 · 1917704