Molecule card · MolClass #20075

1601

1601: 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: 20075
InChIKey: PQVFCLMXCUWYFV-UHFFFAOYSA-N
Canonical SMILES: N=C4NCCN4(Cc1ccc(cc1)C(=O)Nc3ccc(cc3(C(=O)Nc2ccc(cn2)Cl))Cl)
Standard InChI: InChI=1S/C23H20Cl2N6O2/c24-16-5-7-19(18(11-16)22(33)30-20-8-6-17(25)12-28-20)29-21(32)15-3-1-14(2-4-15)13-31-10-9-27-23(31)26/h1-8,11-12H,9-10,13H2,(H2,26,27)(H,29,32)(H,28,30,33)
Stored Murcko scaffold: n1ccccc1N[CH]c2ccccc2N[CH]c3ccc(cc3)CN4[CH]NCC4

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.

1616#20090

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.351 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.554; 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 · 1601