Molecule card · MolClass #22924

4584

4584: 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: 22924
InChIKey: HELGBHFYHFCUBO-UHFFFAOYSA-N
Canonical SMILES: Nc1cccc(c1)C5=C(N=C(NC2CCC2)C(=O)N5(CC(=O)NCc3ccc(cc3)C4=NCCN4))Cl
Standard InChI: InChI=1S/C26H28ClN7O2/c27-23-22(18-3-1-4-19(28)13-18)34(26(36)25(33-23)32-20-5-2-6-20)15-21(35)31-14-16-7-9-17(10-8-16)24-29-11-12-30-24/h1,3-4,7-10,13,20H,2,5-6,11-12,14-15,28H2,(H,29,30)(H,31,35)(H,32,33)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NC3CCC3)C[CH]NCc4ccc(cc4)C5=NCCN5

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 506 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.102; 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.

Thrombin Molecule Binding
Dataset #14 · 4584