Molecule card · MolClass #12748

1211019

1211019: 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: 12748
InChIKey: PZNWFPSIOPMEED-UHFFFAOYSA-N
Canonical SMILES: Nc3c1c(ccnc1sc3(C(=O)Nc2ccccc2))Nc4ccccc4
Standard InChI: InChI=1S/C20H16N4OS/c21-17-16-15(23-13-7-3-1-4-8-13)11-12-22-20(16)26-18(17)19(25)24-14-9-5-2-6-10-14/h1-12H,21H2,(H,22,23)(H,24,25)
Stored Murcko scaffold: n1ccc(Nc2ccccc2)c3cc(sc13)[CH]Nc4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.242; 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 · 1211019