Molecule card · MolClass #22998

4664

4664: 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: 22998
InChIKey: NIPSXNQXMGOLMF-GOSISDBHSA-N
Canonical SMILES: NC(=N)NCCCNOC(=O)CN(C1CCCC1)C(=O)C(CC2CCCCC2)NCC(=O)O
Standard InChI: InChI=1S/C22H40N6O5/c23-22(24)25-11-6-12-27-33-20(31)15-28(17-9-4-5-10-17)21(32)18(26-14-19(29)30)13-16-7-2-1-3-8-16/h16-18,26-27H,1-15H2,(H,29,30)(H4,23,24,25)/t18-/m1/s1
Stored Murcko scaffold: [N]([CH]CCC1CCCCC1)C2CCCC2

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.

1121#19610
2643#21073
2818#21246
3380#21783

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.591 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.603; 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 · 4664