Molecule card · MolClass #22897

4557

4557: 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: 22897
InChIKey: BBMSXOFCPWEDJA-SMIHKQSGSA-N
Canonical SMILES: CNCCCCC(NC(=O)C2CCCN2(C(=O)C(Cc1ccccc1)NC))C(=O)c4nc3ccccc3s4
Standard InChI: InChI=1S/C29H37N5O3S/c1-30-17-9-8-14-22(26(35)28-33-21-13-6-7-16-25(21)38-28)32-27(36)24-15-10-18-34(24)29(37)23(31-2)19-20-11-4-3-5-12-20/h3-7,11-13,16,22-24,30-31H,8-10,14-15,17-19H2,1-2H3,(H,32,36)/t22-,23-,24+/m1/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]C3N([CH]CCc4ccccc4)CCC3

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.

1634#20108
1645#20119
1650#20124
1654#20128
1658#20132
1667#20141
1680#20154
1682#20156
1697#20171
1700#20174
2080#20548
2126#20593
2955#21374
2964#21383
2972#21391
2983#21402
3008#21427
3140#21558
3146#21564
3332#21738

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 535.703 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.584; 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 · 4557