Molecule card · MolClass #21932

3533

3533: 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: 21932
InChIKey: GMTPFEPAXXLLCG-UHFFFAOYSA-N
Canonical SMILES: NCCC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)c4ccc(cc4)Cl
Standard InChI: InChI=1S/C29H34ClN5O3S/c30-25-9-7-22(8-10-25)23-4-2-6-26(19-23)39(37,38)34-27(18-21-3-1-5-24(17-21)28(32)33)29(36)35-15-12-20(11-14-31)13-16-35/h1-10,17,19-20,27,34H,11-16,18,31H2,(H3,32,33)
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)Cc2ccccc2)c3cccc(c3)-c4ccccc4

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.

3435#21836
3440#21840
3441#21841
3454#21854
3457#21856
3532#21931
4403#22751
4744#23075
5060#23376

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 568.132 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.648; 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 · 3533