Molecule card · MolClass #12717

1915265

1915265: 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: 12717
InChIKey: PDDPYGZSVSNIHL-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(CC(=O)c2ccc(cc2)Br)Sc3ccccc3(N)
Standard InChI: InChI=1S/C22H20BrNO2S/c1-26-18-12-8-16(9-13-18)22(27-21-5-3-2-4-19(21)24)14-20(25)15-6-10-17(23)11-7-15/h2-13,22H,14,24H2,1H3
Stored Murcko scaffold: S(c1ccccc1)C(c2ccccc2)C[CH]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.

S 02337#80655
S 02359#81224
COc1ccc(cc1)C(CC(=O)c1ccc(O)cc1)S(=O)(=O)c1ccc(C)cc1#152831

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: 77.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.37 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.691; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1915265