Molecule card · MolClass #22778

4433

4433: 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: 22778
InChIKey: JFCIZEVZWNTZBV-UKILVPOCSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C4CCCN4(C(=O)C(NS(=O)(=O)O)C(c2ccccc2)c3ccccc3)
Standard InChI: InChI=1S/C28H31N5O5S/c29-26(30)22-15-13-19(14-16-22)18-31-27(34)23-12-7-17-33(23)28(35)25(32-39(36,37)38)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-25,32H,7,12,17-18H2,(H3,29,30)(H,31,34)(H,36,37,38)/t23-,25+/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

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 174.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 549.643 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.367; 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 · 4433