Molecule card · MolClass #22925

4585

4585: 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: 22925
InChIKey: UVYOIYDMRJXPIF-VCFYHUQZSA-N
Canonical SMILES: CCC(C)C(NC(=O)C(O)Cc1ccccc1)C(=O)N3CCCC3(C(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI: InChI=1S/C28H37N5O4/c1-3-18(2)24(32-27(36)23(34)16-19-8-5-4-6-9-19)28(37)33-15-7-10-22(33)26(35)31-17-20-11-13-21(14-12-20)25(29)30/h4-6,8-9,11-14,18,22-24,34H,3,7,10,15-17H2,1-2H3,(H3,29,30)(H,31,35)(H,32,36)/t18-,22+,23-,24-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CN[CH]CCc3ccccc3)CCC2

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: 148.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 507.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.809; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4585