Molecule card · MolClass #22054

3663

3663: 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: 22054
InChIKey: HDGYRHZYIBAYIA-UHFFFAOYSA-N
Canonical SMILES: Cc3ccccc3(CCNN2C=CC(C)=C(CC(=O)NCc1ccc(cc1)C(=N)N)C2(=O))
Standard InChI: InChI=1S/C25H29N5O2/c1-17-5-3-4-6-20(17)11-13-29-30-14-12-18(2)22(25(30)32)15-23(31)28-16-19-7-9-21(10-8-19)24(26)27/h3-10,12,14,29H,11,13,15-16H2,1-2H3,(H3,26,27)(H,28,31)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]CC2=CC=CN([CH]2)NCCc3ccccc3

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.

3563#21962
3667#22058

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.531 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.775; 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 · 3663