Molecule card · MolClass #13568

1259621

1259621: 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: 13568
InChIKey: QDZSXOSRYBXWGA-UHFFFAOYSA-N
Canonical SMILES: CCN2CC(C(=O)O)C(=O)c1cc(F)c(cc12)N3CCN(CC3)C(N)=S
Standard InChI: InChI=1S/C17H19FN4O3S/c1-2-20-9-11(16(24)25)15(23)10-7-12(18)14(8-13(10)20)21-3-5-22(6-4-21)17(19)26/h7-9H,2-6H2,1H3,(H2,19,26)(H,24,25)
Stored Murcko scaffold: [N]1CCN(c2ccc3[CH]C=CNc3c2)CC1

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: 7; 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: 118.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.012; 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 · 1259621