Molecule card · MolClass #12749

1737928

1737928: 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: 12749
InChIKey: AYWQTCGXNSEENI-UHFFFAOYSA-N
Canonical SMILES: CCc1cc(c(O)cc1(O))C(=O)Cc3nc2ccccc2s3
Standard InChI: InChI=1S/C17H15NO3S/c1-2-10-7-11(14(20)8-13(10)19)15(21)9-17-18-12-5-3-4-6-16(12)22-17/h3-8,19-20H,2,9H2,1H3
Stored Murcko scaffold: n1c2ccccc2sc1C[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.

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.853; 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 · 1737928