Molecule card · MolClass #21031

2599

2599: 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: 21031
InChIKey: HTQPFCPNXGXUIQ-UHFFFAOYSA-N
Canonical SMILES: COc1cc2ccc(cc2(cc1(OC)))S(=O)(=O)NC(Cc4cc3c(N)nccc3s4)C(=O)N5CCC(C)CC5
Standard InChI: InChI=1S/C28H32N4O5S2/c1-17-7-10-32(11-8-17)28(33)23(16-20-15-22-26(38-20)6-9-30-27(22)29)31-39(34,35)21-5-4-18-13-24(36-2)25(37-3)14-19(18)12-21/h4-6,9,12-15,17,23,31H,7-8,10-11,16H2,1-3H3,(H2,29,30)
Stored Murcko scaffold: n1ccc2sc(cc2c1)CC([CH]N3CCCCC3)NSc4ccc5ccccc5c4

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.

807#19314
2446#20893
3994#22359

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 568.711 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.415; 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 · 2599