Molecule card · MolClass #22634

4282

4282: 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: 22634
InChIKey: IZYHJJYCGVXMLQ-RUZDIDTESA-N
Canonical SMILES: CC(C)C(NCC(=O)O)C(=O)NC1(Cc2cc3ccccc3(cc2(C1)))C(=O)NCc4ccc(cc4)C(=N)N
Standard InChI: InChI=1S/C29H33N5O4/c1-17(2)25(32-16-24(35)36)27(37)34-29(28(38)33-15-18-7-9-19(10-8-18)26(30)31)13-22-11-20-5-3-4-6-21(20)12-23(22)14-29/h3-12,17,25,32H,13-16H2,1-2H3,(H3,30,31)(H,33,38)(H,34,37)(H,35,36)/t25-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2Cc3cc4ccccc4cc3C2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 515.605 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.655; 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 · 4282