Molecule card · MolClass #18622

6

6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 18622
InChIKey: PMYHFLOBZXJRBP-UHFFFAOYSA-N
Canonical SMILES: NC(C(=O)N2CCCC2(C(=O)NCc1ccc(cc1)S(N)(=O)=O))C(c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C27H30N4O4S/c28-25(24(20-8-3-1-4-9-20)21-10-5-2-6-11-21)27(33)31-17-7-12-23(31)26(32)30-18-19-13-15-22(16-14-19)36(29,34)35/h1-6,8-11,13-16,23-25H,7,12,17-18,28H2,(H,30,32)(H2,29,34,35)
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
33#18707
891#19392
956#19445
1081#19570
1118#19607
2050#20518
2064#20532
2073#20541
2077#20545
2117#20584

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 506.619 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.159; 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 · 6