Molecule card · MolClass #21289

2867

2867: 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: 21289
InChIKey: KSOMICOLSMRKPL-UHFFFAOYSA-N
Canonical SMILES: CC(C)(c1ccccc1)c2cccc(c2)S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCc4ccccc4(C3)
Standard InChI: InChI=1S/C30H37N5O3S/c1-30(2,24-12-4-3-5-13-24)25-14-8-15-26(20-25)39(37,38)34-27(16-9-18-33-29(31)32)28(36)35-19-17-22-10-6-7-11-23(22)21-35/h3-8,10-15,20,27,34H,9,16-19,21H2,1-2H3,(H4,31,32,33)
Stored Murcko scaffold: S(NC[CH]N1Cc2ccccc2CC1)c3cccc(c3)Cc4ccccc4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 547.714 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.818; 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 · 2867