Molecule card · MolClass #22490

4132

4132: 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: 22490
InChIKey: DQUOVYSIYIOGBC-XTEPFMGCSA-N
Canonical SMILES: Cc1cc(ccc1(CN))CNC(=O)C4CCCN4(C(=O)C(NS(C)(=O)=O)C(c2ccccc2)c3ccccc3)
Standard InChI: InChI=1S/C30H36N4O4S/c1-21-18-22(15-16-25(21)19-31)20-32-29(35)26-14-9-17-34(26)30(36)28(33-39(2,37)38)27(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-13,15-16,18,26-28,33H,9,14,17,19-20,31H2,1-2H3,(H,32,35)/t26-,28+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CC(c3ccccc3)c4ccccc4)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.

1#18559
5#18562
4#18564
2#18565
7#18566
23#18567
17#18573
3#18574
22#18577
12#18609
6#18622
33#18707
891#19392
956#19445
1081#19570
1118#19607
2050#20518
2064#20532
2073#20541
2077#20545

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 548.698 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.243; 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 · 4132