Molecule card · MolClass #13686

1922950

1922950: 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: 13686
InChIKey: VNZWONRCSAUFSO-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc2c(C(=O)OCc1ccccc1)c(cs2)c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C25H19NO3S/c27-23(20-14-8-3-9-15-20)26-24-22(21(17-30-24)19-12-6-2-7-13-19)25(28)29-16-18-10-4-1-5-11-18/h1-15,17H,16H2,(H,26,27)
Stored Murcko scaffold: O([CH]c1c(scc1-c2ccccc2)N[CH]c3ccccc3)Cc4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.434; 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 · 1922950