Molecule card · MolClass #20464

1993

1993: 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: 20464
InChIKey: JCRVSHIYHZCJJR-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n4nc(cc4(C(=O)Cc2ccc(cc2)N3CCCCC3(=O)))C(F)(F)F
Standard InChI: InChI=1S/C24H22F3N3O3/c1-33-19-11-9-18(10-12-19)30-20(15-22(28-30)24(25,26)27)21(31)14-16-5-7-17(8-6-16)29-13-3-2-4-23(29)32/h5-12,15H,2-4,13-14H2,1H3
Stored Murcko scaffold: n1ccc([CH]Cc2ccc(cc2)N3[CH]CCCC3)n1-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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.446 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.109; 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 · 1993