Molecule card · MolClass #19710

1221

1221: 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: 19710
InChIKey: XTHGCQVGQZUAPA-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c4ccc(CNC(=O)CN3C(=O)C(NCCc1ccccc1)=NC=C3(c2ccccc2))cn4
Standard InChI: InChI=1S/C27H27N7O2/c28-25(29)22-12-11-20(15-31-22)16-32-24(35)18-34-23(21-9-5-2-6-10-21)17-33-26(27(34)36)30-14-13-19-7-3-1-4-8-19/h1-12,15,17H,13-14,16,18H2,(H3,28,29)(H,30,33)(H,32,35)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2[CH]C(=NC=C2c3ccccc3)NCCc4ccccc4

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 481.55 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.722; 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 · 1221