Molecule card · MolClass #22505

4148

4148: 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: 22505
InChIKey: VMQBZUWJVOIFCV-NRFANRHFSA-N
Canonical SMILES: CC5(C)(CNc1c(cccc1S(=O)(=O)NC(Cc3nc2ccccc2s3)C(=O)N4CCN(CCO)CC4)C5)
Standard InChI: InChI=1S/C27H35N5O4S2/c1-27(2)17-19-6-5-9-23(25(19)28-18-27)38(35,36)30-21(16-24-29-20-7-3-4-8-22(20)37-24)26(34)32-12-10-31(11-13-32)14-15-33/h3-9,21,28,30,33H,10-18H2,1-2H3/t21-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)CC([CH]N3CCNCC3)NSc4cccc5c4NCCC5

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 557.731 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.032; 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 · 4148