Molecule card · MolClass #18780

265

265: 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: 18780
InChIKey: AKWXGGSILJVTDG-UHFFFAOYSA-N
Canonical SMILES: CC3=CC=C(NC(=O)OCc1ccccc1)C(=O)N3(CC(=O)NCC2CCN(CC2)C(=N)N)
Standard InChI: InChI=1S/C23H30N6O4/c1-16-7-8-19(27-23(32)33-15-18-5-3-2-4-6-18)21(31)29(16)14-20(30)26-13-17-9-11-28(12-10-17)22(24)25/h2-8,17H,9-15H2,1H3,(H3,24,25)(H,26,30)(H,27,32)
Stored Murcko scaffold: O([CH]NC1=CC=CN([CH]1)C[CH]NCC2CCNCC2)Cc3ccccc3

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: 10; 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: 140.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.354; 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 · 265