Molecule card · MolClass #20465

1994

1994: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 20465
InChIKey: FEKRCUYOLHODEZ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NOCCNC(=O)Cc1c(F)c(ccc1Cl)NCC2(CC2)c3cccnc3
Standard InChI: InChI=1S/C20H24ClFN6O2/c21-15-3-4-16(27-12-20(5-6-20)13-2-1-7-25-11-13)18(22)14(15)10-17(29)26-8-9-30-28-19(23)24/h1-4,7,11,27H,5-6,8-10,12H2,(H,26,29)(H4,23,24,28)
Stored Murcko scaffold: n1cccc(c1)C2(CNc3ccccc3)CC2

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.896 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.308; 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 · 1994