Molecule card · MolClass #20005

1521

1521: 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: 20005
InChIKey: IBWGEULGEOTIMC-XMMPIXPASA-N
Canonical SMILES: NC(=N)c1cccc(c1)C(=O)NC(c2ccccc2)C(=O)N3CCN(CC3)Cc4ccccc4
Standard InChI: InChI=1S/C27H29N5O2/c28-25(29)22-12-7-13-23(18-22)26(33)30-24(21-10-5-2-6-11-21)27(34)32-16-14-31(15-17-32)19-20-8-3-1-4-9-20/h1-13,18,24H,14-17,19H2,(H3,28,29)(H,30,33)/t24-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]NC([CH]N2CCN(Cc3ccccc3)CC2)c4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.552 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.279; 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 · 1521