Molecule card · MolClass #18628

109

109: 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: 18628
InChIKey: WJAVJDNRILGCRZ-IURCNINISA-N
Canonical SMILES: O=C(NCc1ccccc1)C(=O)C(CC2CCNCC2)NC(=O)C5CCCN5(C(=O)C4NCCC3CCCCC34)
Standard InChI: InChI=1S/C31H45N5O4/c37-28(30(39)34-20-22-7-2-1-3-8-22)25(19-21-12-15-32-16-13-21)35-29(38)26-11-6-18-36(26)31(40)27-24-10-5-4-9-23(24)14-17-33-27/h1-3,7-8,21,23-27,32-33H,4-6,9-20H2,(H,34,39)(H,35,38)/t23-,24-,25+,26-,27-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH][CH]C(N[CH]C2N([CH]C3NCCC4CCCCC34)CCC2)CC5CCNCC5

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 551.721 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.838; 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 · 109