Molecule card · MolClass #20729

2278

2278: 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: 20729
InChIKey: OPAFSAIGUGANFR-FSSWDIPSSA-O
Canonical SMILES: NC(N)=NCCCC(NC(=O)C2CCCN2(C(=O)C(N)CC1CCCCC1))C(=O)C[n+]3ccccc3
Standard InChI: InChI=1S/C26H41N7O3/c27-20(17-19-9-3-1-4-10-19)25(36)33-16-8-12-22(33)24(35)31-21(11-7-13-30-26(28)29)23(34)18-32-14-5-2-6-15-32/h2,5-6,14-15,19-22H,1,3-4,7-13,16-18,27H2,(H4-,28,29,30,31,35)/p+1/t20-,21+,22+/m1/s1
Stored Murcko scaffold: c1cc[n+](cc1)C[CH]CN[CH]C2N([CH]CCC3CCCCC3)CCC2

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.

2315#20764

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.658 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.961; 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 · 2278