Molecule card · MolClass #12611

1914676

1914676: 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: 12611
InChIKey: ZWYMFDNDEVCVMP-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc(cc1)C5(c2ccc(O)cc2)(C(=O)N(Cc3ccccc3)c4ccccc45)
Standard InChI: InChI=1S/C27H21NO3/c29-22-14-10-20(11-15-22)27(21-12-16-23(30)17-13-21)24-8-4-5-9-25(24)28(26(27)31)18-19-6-2-1-3-7-19/h1-17,29-30H,18H2
Stored Murcko scaffold: c1ccc(cc1)CN2[CH]C(c3ccccc3)(c4ccccc4)c5ccccc52

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 407.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.977; 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 · 1914676