Molecule card · MolClass #19798

1309

1309: 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: 19798
InChIKey: JAKUIQCTPLJMHE-XJYWMWMZSA-N
Canonical SMILES: CC(C)c1ccc(cc1)NC(=O)N5CCCC5(C(=O)N4CCC3C4(C(C)C(=O)N3(C(=O)C2C(C)C2(C))))
Standard InChI: InChI=1S/C28H38N4O4/c1-15(2)19-8-10-20(11-9-19)29-28(36)30-13-6-7-22(30)26(34)31-14-12-21-24(31)18(5)25(33)32(21)27(35)23-16(3)17(23)4/h8-11,15-18,21-24H,6-7,12-14H2,1-5H3,(H,29,36)/t16-,17+,18-,21-,22-,23-,24+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)N[CH]N2CCCC2[CH]N3CCC4N([CH]CC34)[CH]C5CC5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.255; 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 · 1309