Molecule card · MolClass #20907

2462

2462: 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: 20907
InChIKey: SCQMYOOYDWQZPC-UHFFFAOYSA-N
Canonical SMILES: O=C(CN1C(=O)C(=NC=C1Cl)NCC(F)(F)c2ccccn2)NCc3cc(ccc3n4cnnn4)Cl
Standard InChI: InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29)
Stored Murcko scaffold: n1ncn(n1)-c2ccccc2CN[CH]CN3C=CN=C([CH]3)NCCc4ncccc4

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.

906#19402
922#19414
4638#22973

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 536.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.492; 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 · 2462