Molecule card · MolClass #21394

2975

2975: 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: 21394
InChIKey: PBDCKQYPVQLECO-UHFFFAOYSA-N
Canonical SMILES: CN(Cc1ccc(cc1)C(=O)Nc3ccc(cc3(C(=O)Nc2ccc(cn2)Cl))Cl)C(=N)c4ccccc4
Standard InChI: InChI=1S/C28H23Cl2N5O2/c1-35(26(31)19-5-3-2-4-6-19)17-18-7-9-20(10-8-18)27(36)33-24-13-11-21(29)15-23(24)28(37)34-25-14-12-22(30)16-32-25/h2-16,31H,17H2,1H3,(H,33,36)(H,32,34,37)
Stored Murcko scaffold: n1ccccc1N[CH]c2ccccc2N[CH]c3ccc(cc3)CN[CH]c4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 532.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.459; 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 · 2975