Molecule card · MolClass #22999

4665

4665: 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: 22999
InChIKey: HHGGWCFPUIXQJD-QFIPXVFZSA-N
Canonical SMILES: COC(=O)COc4ccc(cc4(CN3CCC(NS(=O)(=O)c1ccc2ccc(cc2(c1))OC)C3(=O)))C(=N)N
Standard InChI: InChI=1S/C26H28N4O7S/c1-35-20-6-3-16-4-7-21(13-18(16)12-20)38(33,34)29-22-9-10-30(26(22)32)14-19-11-17(25(27)28)5-8-23(19)37-15-24(31)36-2/h3-8,11-13,22,29H,9-10,14-15H2,1-2H3,(H3,27,28)/t22-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(Cc2ccccc2)CC1)c3ccc4ccccc4c3

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.

779#19288
791#19300
811#19318
1040#19529
1041#19530
1042#19531
2421#20869
2569#21002
2575#21008
2628#21059
2644#21074
2661#21091
2670#21100
2671#21101
3221#21635
3228#21642
3324#21731
3341#21747
4004#22367
4008#22370

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 540.59 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.984; 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 · 4665