Molecule card · MolClass #19270

761

761: 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: 19270
InChIKey: PWVZGBVCDDZZNQ-QHCPKHFHSA-N
Canonical SMILES: CN3CCCCCOc4ccc(cc4(CNC(=O)CN1C(=O)C(=NC=C1Cl)NC(Cc2ccccc2)C3))Cl
Standard InChI: InChI=1S/C28H33Cl2N5O3/c1-34-12-6-3-7-13-38-24-11-10-22(29)15-21(24)16-31-26(36)19-35-25(30)17-32-27(28(35)37)33-23(18-34)14-20-8-4-2-5-9-20/h2,4-5,8-11,15,17,23H,3,6-7,12-14,16,18-19H2,1H3,(H,31,36)(H,32,33)/t23-/m0/s1
Stored Murcko scaffold: N=1C=CN2[CH]C1NC(CNCCCCCOc3ccccc3CN[CH]C2)Cc4ccccc4

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.

2631#21062
3251#21665

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.245; 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 · 761