Molecule card · MolClass #13603

1922218

1922218: 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: 13603
InChIKey: RQQVRIUDFBPJFV-UHFFFAOYSA-N
Canonical SMILES: CNc2nc(NC1CC1)nc(n2)Nc3ccccc3SC(F)(F)C(F)(F)C(F)(F)F
Standard InChI: InChI=1S/C16H15F7N6S/c1-24-11-27-12(25-8-6-7-8)29-13(28-11)26-9-4-2-3-5-10(9)30-16(22,23)14(17,18)15(19,20)21/h2-5,8H,6-7H2,1H3,(H3,24,25,26,27,28,29)
Stored Murcko scaffold: n1cnc(nc1Nc2ccccc2)NC3CC3

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.636; 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 · 1922218