Molecule card · MolClass #22157

3782

3782: 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: 22157
InChIKey: ZDEJXRLDHXDDRW-OXVIHHKKSA-N
Canonical SMILES: CCC2CC(C(=O)NCc1ccc(cc1)C(=N)N)N3C(=O)C(N)(CC(=C)C)CC(OC)C23
Standard InChI: InChI=1S/C24H35N5O3/c1-5-16-10-18(22(30)28-13-15-6-8-17(9-7-15)21(25)26)29-20(16)19(32-4)12-24(27,23(29)31)11-14(2)3/h6-9,16,18-20H,2,5,10-13,27H2,1,3-4H3,(H3,25,26)(H,28,30)/t16-,18?,19+,20+,24+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N3[CH]CCCC3CC2

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.

3586#21980
3643#22035

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.567 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.012; 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 · 3782