Molecule card · MolClass #12965

1321434

1321434: 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: 12965
InChIKey: FBEXXTTXBSSXMD-UHFFFAOYSA-N
Canonical SMILES: O=C(c1ccc(cc1)CSc2ccc(cc2)Oc3ccccc3)N4CCOCC4
Standard InChI: InChI=1S/C24H23NO3S/c26-24(25-14-16-27-17-15-25)20-8-6-19(7-9-20)18-29-23-12-10-22(11-13-23)28-21-4-2-1-3-5-21/h1-13H,14-18H2
Stored Murcko scaffold: O(c1ccccc1)c2ccc(SCc3ccc(cc3)[CH]N4CCOCC4)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.66; 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 · 1321434