Molecule card · MolClass #23303

4984

4984: 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: 23303
InChIKey: PQMJEFKQZRCOBY-XTEJFLLXSA-N
Canonical SMILES: NC(N)=NCCCC(NC(=O)C3CCCN3(C(=O)C(N)C(c1ccccc1)c2ccccc2))C(=O)CCC(=O)N4CCCCC4
Standard InChI: InChI=1S/C34H47N7O4/c35-31(30(24-12-4-1-5-13-24)25-14-6-2-7-15-25)33(45)41-23-11-17-27(41)32(44)39-26(16-10-20-38-34(36)37)28(42)18-19-29(43)40-21-8-3-9-22-40/h1-2,4-7,12-15,26-27,30-31H,3,8-11,16-23,35H2,(H,39,44)(H4,36,37,38)/t26?,27-,31-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C(c2ccccc2)C[CH]N3CCCC3[CH]NC[CH]CC[CH]N4CCCCC4

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.

1018#19507
2572#21005

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 617.783 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.568; 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 · 4984