Molecule card · MolClass #21547

3129

3129: 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: 21547
InChIKey: BUGCWZXGNOSFMK-UGYJJSTPSA-N
Canonical SMILES: CCC(C)C(NC(C)=O)C(=O)N2C3CCCCC3(CC2(C(=O)NCc1ccc(cc1)C(=N)N))
Standard InChI: InChI=1S/C25H37N5O3/c1-4-15(2)22(29-16(3)31)25(33)30-20-8-6-5-7-19(20)13-21(30)24(32)28-14-17-9-11-18(12-10-17)23(26)27/h9-12,15,19-22H,4-8,13-14H2,1-3H3,(H3,26,27)(H,28,32)(H,29,31)/t15-,19-,20-,21-,22+/m0/s1
Stored Murcko scaffold: [N]1C([CH]NCc2ccccc2)CC3CCCCC13

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.

3087#21505
3105#21523
4364#22713

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.594 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.219; 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 · 3129