Molecule card · MolClass #22039

3647

3647: 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: 22039
InChIKey: CZXNACPIFMZJFW-QNAFOZIXSA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C4CCCN4(C(=O)CC(C2CCCCC2)C3CCCCC3)
Standard InChI: InChI=1S/C27H47N3O2/c28-23-15-13-20(14-16-23)19-29-27(32)25-12-7-17-30(25)26(31)18-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h20-25H,1-19,28H2,(H,29,32)/t20?,23?,25-/m0/s1
Stored Murcko scaffold: [CH](N1CCCC1[CH]NCC2CCCCC2)CC(C3CCCCC3)C4CCCCC4

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.

2206#20665
2229#20684
2246#20698
4793#23121

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.682 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.566; 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 · 3647