Molecule card · MolClass #19546

1057

1057: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 19546
InChIKey: ZVRSUBLAUJDBCE-JDXGNMNLSA-N
Canonical SMILES: Nc1ccc(cc1)CC(NS(=O)(=O)c3cnccc3(NC(CNCCO)Cc2ccccc2))C(=O)N4CCC(CCF)CC4
Standard InChI: InChI=1S/C32H43FN6O4S/c33-14-10-24-12-17-39(18-13-24)32(41)30(21-26-6-8-27(34)9-7-26)38-44(42,43)31-23-35-15-11-29(31)37-28(22-36-16-19-40)20-25-4-2-1-3-5-25/h1-9,11,15,23-24,28,30,36,38,40H,10,12-14,16-22,34H2,(H,35,37)/t28-,30-/m0/s1
Stored Murcko scaffold: n1ccc(NCCc2ccccc2)c(SNC([CH]N3CCCCC3)Cc4ccccc4)c1

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.

1054#19543
1058#19547
1063#19552
1065#19554
1067#19556
1074#19563
1086#19575
1108#19597
1120#19609
1501#19988
1508#19995
1520#20004
1530#20014
2654#21084
2662#21092
4011#22372
4061#22421
4226#22578
4227#22579
4329#22679

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 626.787 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.125; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1057