Molecule card · MolClass #12824

1136362

1136362: 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: 12824
InChIKey: BACJNSPVALMUAK-UHFFFAOYSA-N
Canonical SMILES: O=C(CSc1nc2ccccc2(o1))OCC(=O)c3ccccc3
Standard InChI: InChI=1S/C17H13NO4S/c19-14(12-6-2-1-3-7-12)10-21-16(20)11-23-17-18-13-8-4-5-9-15(13)22-17/h1-9H,10-11H2
Stored Murcko scaffold: n1c(oc2ccccc12)SC[CH]OC[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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.356 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.711; 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 · 1136362