Molecule card · MolClass #20695

2243

2243: 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: 20695
InChIKey: PJSUMIASTMIDFN-FKBYEOEOSA-N
Canonical SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(N)Cc2ccccc2
Standard InChI: InChI=1S/C25H33N3O4/c1-17(2)14-21(27-23(29)20(26)15-18-10-6-4-7-11-18)24(30)28-22(25(31)32-3)16-19-12-8-5-9-13-19/h4-13,17,20-22H,14-16,26H2,1-3H3,(H,27,29)(H,28,30)/t20-,21-,22-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]NC[CH]NCCc2ccccc2

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.

590#19100
593#19103
2344#20792
2354#20802
2363#20811
2544#20978
3194#21611
3302#21712
3836#22209
4477#22821
4478#22822

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.548 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.384; 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 · 2243