Molecule card · MolClass #19501

1012

1012: 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: 19501
InChIKey: YQZZYTVUJVKJSN-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2oc(cc2(c1))C(=O)N3CCN(CC3)C(=O)CCCCCCCC(=O)N4CCN(CC4)C(=O)c5cc6cc(ccc6(o5))C(=N)N
Standard InChI: InChI=1S/C37H44N8O6/c38-34(39)24-8-10-28-26(20-24)22-30(50-28)36(48)44-16-12-42(13-17-44)32(46)6-4-2-1-3-5-7-33(47)43-14-18-45(19-15-43)37(49)31-23-27-21-25(35(40)41)9-11-29(27)51-31/h8-11,20-23H,1-7,12-19H2,(H3,38,39)(H3,40,41)
Stored Murcko scaffold: o1c(cc2ccccc12)[CH]N3CCN([CH]CCCCCCC[CH]N4CCN([CH]c5oc6ccccc6c5)CC4)CC3

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 207.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 696.797 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.207; 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 · 1012