Molecule card · MolClass #19475

986

986: 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: 19475
InChIKey: XCSSFHKGMXTPGJ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2oc(cc2(c1))C(=O)N3CCN(CC3)C(=O)CCCCC(=O)N4CCN(CC4)C(=O)c5cc6cc(ccc6(o5))C(=N)N
Standard InChI: InChI=1S/C34H38N8O6/c35-31(36)21-5-7-25-23(17-21)19-27(47-25)33(45)41-13-9-39(10-14-41)29(43)3-1-2-4-30(44)40-11-15-42(16-12-40)34(46)28-20-24-18-22(32(37)38)6-8-26(24)48-28/h5-8,17-20H,1-4,9-16H2,(H3,35,36)(H3,37,38)
Stored Murcko scaffold: o1c(cc2ccccc12)[CH]N3CCN([CH]CCCC[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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 207.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 654.717 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.5; 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 · 986