Molecule card · MolClass #19100

590

590: 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: 19100
InChIKey: FTCMAZUICNHSBK-SDHOMARFSA-N
Canonical SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CCCN=C(N)N)C(=O)NC(CO)Cc2ccccc2
Standard InChI: InChI=1S/C29H42N6O4/c1-20(2)16-24(27(38)33-23(19-36)17-21-10-5-3-6-11-21)35-28(39)25(18-22-12-7-4-8-13-22)34-26(37)14-9-15-32-29(30)31/h3-8,10-13,20,23-25,36H,9,14-19H2,1-2H3,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/t23-,24-,25-/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.

593#19103
2243#20695
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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 171.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 538.683 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.316; 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 · 590