Structure of molecule 21482

Molecule card · MolClass #21482

3063

3063: 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
21482
InChIKey
GHSSNLVCKZBAIY-AZGAKELHSA-N
Canonical SMILES
COc1cc(C)c(c(C)c1(C))S(=O)(=O)NCC(O)C(Cc2ccccc2)NCc3cc(ccc3n4cnnn4)Cl
Standard InChI
InChI=1S/C28H33ClN6O4S/c1-18-12-27(39-4)19(2)20(3)28(18)40(37,38)32-16-26(36)24(13-21-8-6-5-7-9-21)30-15-22-14-23(29)10-11-25(22)35-17-31-33-34-35/h5-12,14,17,24,26,30,32,36H,13,15-16H2,1-4H3/t24-,26+/m0/s1
Stored Murcko scaffold
n1ncn(n1)-c2ccccc2CNC(Cc3ccccc3)CCNSc4ccccc4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
139.64 Ų
CDK 2.12 · 2026-08-19
Molecular weight
585.12 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.397
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 · 3063