Molecule card · MolClass #13014

1917484

1917484: 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: 13014
InChIKey: HOCQBBFSEOFONT-UHFFFAOYSA-N
Canonical SMILES: C=CCN2C(=O)c4c1CCCCc1sc4(NC2SCC(=O)Nc3ccc(cc3)OC)
Standard InChI: InChI=1S/C22H23N3O3S2/c1-3-12-25-21(27)19-16-6-4-5-7-17(16)30-20(19)24-22(25)29-13-18(26)23-14-8-10-15(28-2)11-9-14/h3,8-11H,1,4-7,12-13H2,2H3,(H,23,26)
Stored Murcko scaffold: N1=C(SC[CH]Nc2ccccc2)N[CH]c3c1sc4c3CCCC4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.569 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.798; 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 · 1917484