Molecule card · MolClass #23289

4969

4969: 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: 23289
InChIKey: MQPQHCSONVFZIT-UHFFFAOYSA-N
Canonical SMILES: O=C(CN2C=CN=C(NCC(F)(F)c1cccc[n+]1([O-]))C2(=O))NCc3cc(ccc3n4cnnn4)Cl
Standard InChI: InChI=1S/C21H18ClF2N9O3/c22-15-4-5-16(32-13-28-29-30-32)14(9-15)10-26-18(34)11-31-8-6-25-19(20(31)35)27-12-21(23,24)17-3-1-2-7-33(17)36/h1-9,13H,10-12H2,(H,25,27)(H,26,34)
Stored Murcko scaffold: n1ncn(n1)-c2ccccc2CN[CH]CN3C=CN=C([CH]3)NCCc4cccc[nH+]4

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.

877#20585
895#21732
4397#23419

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 144.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.877 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.425; 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 · 4969