Molecule card · MolClass #21440

3021

3021: 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: 21440
InChIKey: BKCHBFZGPMTYRC-QHCPKHFHSA-N
Canonical SMILES: N=C(N)NCCC(=O)Nc1cccc(c1)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CCNC(N)=N)CC3
Standard InChI: InChI=1S/C28H41N11O4S/c29-25(30)20-4-1-3-19(15-20)16-23(26(41)39-13-9-18(10-14-39)7-11-35-27(31)32)38-44(42,43)22-6-2-5-21(17-22)37-24(40)8-12-36-28(33)34/h1-6,15,17-18,23,38H,7-14,16H2,(H3,29,30)(H,37,40)(H4,31,32,35)(H4,33,34,36)/t23-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)Cc2ccccc2)c3ccccc3

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.

1867#20341
1874#20348
1875#20349
2766#21194
3016#21435
3031#21450
3034#21453
3036#21455
3055#21474
3389#21792
3406#21807
3442#21842
3444#21844
3450#21850
3473#21872
3474#21873
3484#21883
3485#21884
3486#21885
3487#21886

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 10; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 277.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 627.764 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.16; 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 · 3021