Molecule card · MolClass #22753

4405

4405: 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: 22753
InChIKey: KGKLIFKFUPGIEE-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccccc1)C4=Cc3c(ccc2ccccc23)OC4(=O)
Standard InChI: InChI=1S/C20H13NO3/c22-19(21-14-7-2-1-3-8-14)17-12-16-15-9-5-4-6-13(15)10-11-18(16)24-20(17)23/h1-12H,(H,21,22)
Stored Murcko scaffold: O1[CH]C([CH]Nc2ccccc2)=Cc3c1ccc4ccccc43

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.323 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.929; 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 · 4405