Molecule card · MolClass #21611

3194

3194: 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: 21611
InChIKey: ZZIFSFUTXMJRDR-GSDHBNRESA-N
Canonical SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CCCCN
Standard InChI: InChI=1S/C30H42N4O5/c1-21(2)18-24(28(36)34-26(30(38)39-3)20-23-14-8-5-9-15-23)33-29(37)25(19-22-12-6-4-7-13-22)32-27(35)16-10-11-17-31/h4-9,12-15,21,24-26H,10-11,16-20,31H2,1-3H3,(H,32,35)(H,33,37)(H,34,36)/t24-,25-,26-/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
2243#20695
2344#20792
2354#20802
2363#20811
2544#20978
3302#21712
3836#22209
4477#22821
4478#22822

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 538.679 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.43; 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 · 3194