Molecule card · MolClass #22941

4601

4601: 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: 22941
InChIKey: SBWRJWPVMXNQFR-KEUGWDJXSA-N
Canonical SMILES: CNC(Cc1ccc2ccccc2(c1))C(=O)NC3CCCCC3(C(=O)NC(C=O)CCCN=C(N)N)
Standard InChI: InChI=1S/C27H38N6O3/c1-30-24(16-18-12-13-19-7-2-3-8-20(19)15-18)26(36)33-23-11-5-4-10-22(23)25(35)32-21(17-34)9-6-14-31-27(28)29/h2-3,7-8,12-13,15,17,21-24,30H,4-6,9-11,14,16H2,1H3,(H,32,35)(H,33,36)(H4,28,29,31)/t21-,22-,23+,24?/m1/s1
Stored Murcko scaffold: c1ccc2cc(ccc2c1)CC[CH]NC3CCCCC3

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.63 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.893; 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 · 4601