Molecule card · MolClass #19552

1063

1063: 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: 19552
InChIKey: XCFPRCZUVVAKAM-LSYYVWMOSA-N
Canonical SMILES: OCC(Cc1ccccc1)Nc2ccncc2S(=O)(=O)NC(Cc3ccc(O)cc3)C(=O)N4CCC(CCF)CC4
Standard InChI: InChI=1S/C30H37FN4O5S/c31-14-10-22-12-16-35(17-13-22)30(38)28(19-24-6-8-26(37)9-7-24)34-41(39,40)29-20-32-15-11-27(29)33-25(21-36)18-23-4-2-1-3-5-23/h1-9,11,15,20,22,25,28,34,36-37H,10,12-14,16-19,21H2,(H,32,33)/t25-,28-/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
1057#19546
1058#19547
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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 584.704 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.922; 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 · 1063