Molecule card · MolClass #22479

4121

4121: 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: 22479
InChIKey: KKRSGCJSFZAGFA-MBUIVYBYSA-N
Canonical SMILES: CC(=O)NC3CCCC2CCC(C(=O)NC1CCCN(C(=N)N)C1(O))N2C3(=O)
Standard InChI: InChI=1S/C18H30N6O4/c1-10(25)21-13-5-2-4-11-7-8-14(24(11)17(13)28)15(26)22-12-6-3-9-23(16(12)27)18(19)20/h11-14,16,27H,2-9H2,1H3,(H3,19,20)(H,21,25)(H,22,26)/t11-,12-,13-,14-,16?/m0/s1
Stored Murcko scaffold: [CH]1N2C([CH]NC3CNCCC3)CCC2CCCC1

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.469 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.394; 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 · 4121