Molecule card · MolClass #21581

3163

3163: 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: 21581
InChIKey: MODXFPMFSNERRA-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N3CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c2nccs2)C(=O)C3
Standard InChI: InChI=1S/C22H29N7O6S2/c1-35-15-4-6-16(7-5-15)37(33,34)29-11-10-28(19(31)14-29)13-18(30)27-17(3-2-8-26-22(23)24)20(32)21-25-9-12-36-21/h4-7,9,12,17H,2-3,8,10-11,13-14H2,1H3,(H,27,30)(H4,23,24,26)
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]CN(Sc3ccccc3)CC2

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.

1477#19965
1495#19982
1503#19990
1505#19992
1511#19998
1522#20006
1536#20020
1548#20028
2079#20547
2777#21205
2824#21252
3907#22274
3910#22277
3949#22315
4886#23210
4895#23218
4934#23256

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; 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: 227 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 551.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.368; 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 · 3163