Molecule card · MolClass #13308

1775567

1775567: 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: 13308
InChIKey: KSBOJNMIXMQGEH-UHFFFAOYSA-N
Canonical SMILES: CC(C)(c1ccc(O)cc1)c2ccc(cc2)Oc3ccc(cc3)[N+](=O)[O-]
Standard InChI: InChI=1S/C21H19NO4/c1-21(2,15-3-9-18(23)10-4-15)16-5-11-19(12-6-16)26-20-13-7-17(8-14-20)22(24)25/h3-14,23H,1-2H3
Stored Murcko scaffold: O(c1ccccc1)c2ccc(cc2)Cc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.219; 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 · 1775567