Molecule card · MolClass #20727

2275

2275: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 20727
InChIKey: GZIHTFCUYXMNMB-MSOLQXFVSA-N
Canonical SMILES: NC(=N)NCCCCNC(=O)C2CCCCN2(C(=O)C(CC1CCCCC1)NCC(=O)O)
Standard InChI: InChI=1S/C22H40N6O4/c23-22(24)26-12-6-5-11-25-20(31)18-10-4-7-13-28(18)21(32)17(27-15-19(29)30)14-16-8-2-1-3-9-16/h16-18,27H,1-15H2,(H,25,31)(H,29,30)(H4,23,24,26)/t17-,18+/m1/s1
Stored Murcko scaffold: [CH](N1CCCCC1)CCC2CCCCC2

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.

2335#20784
2699#21128
3624#22017

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.592 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.144; 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 · 2275