Molecule card · MolClass #22218

3846

3846: 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: 22218
InChIKey: BUSWDCWFEGMYML-ICSRJNTNSA-N
Canonical SMILES: CN1CCC(CC1)NC(CC(=O)O)C(=O)N3CCCCC3(CCOC2CCN(CC2)C(=N)N)
Standard InChI: InChI=1S/C23H42N6O4/c1-27-11-5-17(6-12-27)26-20(16-21(30)31)22(32)29-10-3-2-4-18(29)9-15-33-19-7-13-28(14-8-19)23(24)25/h17-20,26H,2-16H2,1H3,(H3,24,25)(H,30,31)/t18-,20-/m0/s1
Stored Murcko scaffold: O(CCC1N([CH]CNC2CCNCC2)CCCC1)C3CCNCC3

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.618 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.508; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3846