Molecule card · MolClass #21330

2911

2911: 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: 21330
InChIKey: URLAUDJYECFULL-NDEPHWFRSA-N
Canonical SMILES: Cc1cccc(c1)C(C)(C)CN(CC(=O)NC(CCCN=C(N)N)C(=O)c3nc2ccccc2s3)C(=O)CCc4ccccc4
Standard InChI: InChI=1S/C35H42N6O3S/c1-24-11-9-14-26(21-24)35(2,3)23-41(31(43)19-18-25-12-5-4-6-13-25)22-30(42)39-28(16-10-20-38-34(36)37)32(44)33-40-27-15-7-8-17-29(27)45-33/h4-9,11-15,17,21,28H,10,16,18-20,22-23H2,1-3H3,(H,39,42)(H4,36,37,38)/t28-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]CN([CH]CCc3ccccc3)CCc4ccccc4

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: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 172.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 626.814 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.189; 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 · 2911