Molecule card · MolClass #20486

2015

2015: 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: 20486
InChIKey: DAMIKXDHGIBVQV-UHFFFAOYSA-N
Canonical SMILES: N#Cc4ccc(NCC(F)(F)c1ccccn1)c(F)c4(CC(=O)NCc2ccc3c(N)noc3(c2))
Standard InChI: InChI=1S/C24H19F3N6O2/c25-22-17(10-21(34)31-12-14-4-6-16-19(9-14)35-33-23(16)29)15(11-28)5-7-18(22)32-13-24(26,27)20-3-1-2-8-30-20/h1-9,32H,10,12-13H2,(H2,29,33)(H,31,34)
Stored Murcko scaffold: n1oc2cc(ccc2c1)CN[CH]Cc3cccc(c3)NCCc4ncccc4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.443 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.095; 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 · 2015