Molecule card · MolClass #18567

23

23: 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: 18567
InChIKey: NYKDSKBIFUEWIT-UHFFFAOYSA-N
Canonical SMILES: NC(C(=O)N2CCCC2(C(=O)NCc1ccccc1))C(c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C27H29N3O2/c28-25(24(21-13-6-2-7-14-21)22-15-8-3-9-16-22)27(32)30-18-10-17-23(30)26(31)29-19-20-11-4-1-5-12-20/h1-9,11-16,23-25H,10,17-19,28H2,(H,29,31)
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
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
2117#20584

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.7; 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 · 23