Molecule card · MolClass #21762

3357

3357: 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: 21762
InChIKey: HVFMQUBMQJSGAC-UHFFFAOYSA-N
Canonical SMILES: COc2cc(ccc2(CN1CCCC1))Cc6c3ccc(O)cc3sc6(c4ccc(cc4)NC(=O)CN5CCS(=O)(=O)CC5)
Standard InChI: InChI=1S/C33H37N3O5S2/c1-41-30-19-23(4-5-25(30)21-35-12-2-3-13-35)18-29-28-11-10-27(37)20-31(28)42-33(29)24-6-8-26(9-7-24)34-32(38)22-36-14-16-43(39,40)17-15-36/h4-11,19-20,37H,2-3,12-18,21-22H2,1H3,(H,34,38)
Stored Murcko scaffold: s1c2ccccc2c(c1-c3ccc(cc3)N[CH]CN4CCSCC4)Cc5ccc(cc5)CN6CCCC6

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.

No other molecules currently have this stored scaffold.

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 619.797 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.157; 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 · 3357