Molecule card · MolClass #20128

1654

1654: 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: 20128
InChIKey: FDMCANZBBDCMIJ-ZLNRFVROSA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)N4CCCC4(C(=O)NC(CCCCN)C(=O)c3nc2ccccc2s3)
Standard InChI: InChI=1S/C28H35N5O3S/c1-30-22(18-19-10-3-2-4-11-19)28(36)33-17-9-14-23(33)26(35)31-21(13-7-8-16-29)25(34)27-32-20-12-5-6-15-24(20)37-27/h2-6,10-12,15,21-23,30H,7-9,13-14,16-18,29H2,1H3,(H,31,35)/t21-,22-,23+/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
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
3366#21771

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 521.676 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.194; 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 · 1654