Molecule card · MolClass #18592

73

73: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 18592
InChIKey: FALYIDUHLHVLSL-UHFFFAOYSA-N
Canonical SMILES: CC2Cc1ccccc1N2C(=O)C4=CCCC4(C(=O)NCc3ccc(cc3)C(=N)N)
Standard InChI: InChI=1S/C24H26N4O2/c1-15-13-18-5-2-3-8-21(18)28(15)24(30)20-7-4-6-19(20)23(29)27-14-16-9-11-17(12-10-16)22(25)26/h2-3,5,7-12,15,19H,4,6,13-14H2,1H3,(H3,25,26)(H,27,29)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2C([CH]N3c4ccccc4CC3)=CCC2

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.

79#18598

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.801; 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 · 73