Molecule card · MolClass #20474

2003

2003: 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: 20474
InChIKey: BEEPJZYIKKHTQJ-UHFFFAOYSA-N
Canonical SMILES: Nc1noc2ccc(cc12)n5nc(cc5(C(=O)Cc3ccc(cc3(F))N4C=CC=CC4(=O)))C(F)(F)F
Standard InChI: InChI=1S/C24H15F4N5O3/c25-17-11-14(32-8-2-1-3-22(32)35)5-4-13(17)9-19(34)18-12-21(24(26,27)28)30-33(18)15-6-7-20-16(10-15)23(29)31-36-20/h1-8,10-12H,9H2,(H2,29,31)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]Cc4ccc(cc4)N5C=CC=C[CH]5

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.782; 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 · 2003