Molecule card · MolClass #21133

2704

2704: 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: 21133
InChIKey: VCTORVURNRFRGN-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CN5C(=O)C(NCCc2ccccc2)=NC(=C5(c3ccc(cc3)c4ccccc4))Cl
Standard InChI: InChI=1S/C34H31ClN6O2/c35-31-30(27-17-15-26(16-18-27)25-9-5-2-6-10-25)41(22-29(42)39-21-24-11-13-28(14-12-24)32(36)37)34(43)33(40-31)38-20-19-23-7-3-1-4-8-23/h1-18H,19-22H2,(H3,36,37)(H,38,40)(H,39,42)
Stored Murcko scaffold: N=1C=C(c2ccc(cc2)-c3ccccc3)N([CH]C1NCCc4ccccc4)C[CH]NCc5ccccc5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 591.103 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.771; 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 · 2704