Molecule card · MolClass #20684

2229

2229: 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: 20684
InChIKey: SYJMIXHRYXUAGD-FEROLFGZSA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C4CCCN4(C(=O)C(N)C(C2CCCCC2)C3CCCCC3)
Standard InChI: InChI=1S/C27H48N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h19-25H,1-18,28-29H2,(H,30,32)/t19?,22?,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
2246#20698
3647#22039
4793#23121

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.697 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.313; 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 · 2229