Molecule card · MolClass #19547

1058

1058: 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: 19547
InChIKey: SARUBUOATYCYCF-DFHRPNOPSA-N
Canonical SMILES: CC(Cc1ccccc1)Nc2ccncc2S(=O)(=O)NC(Cc3ccc(N)cc3)C(=O)N4CCC(CCF)CC4
Standard InChI: InChI=1S/C30H38FN5O3S/c1-22(19-24-5-3-2-4-6-24)34-27-12-16-33-21-29(27)40(38,39)35-28(20-25-7-9-26(32)10-8-25)30(37)36-17-13-23(11-15-31)14-18-36/h2-10,12,16,21-23,28,35H,11,13-15,17-20,32H2,1H3,(H,33,34)/t22-,28+/m1/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
1057#19546
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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 567.72 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.643; 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 · 1058