Molecule card · MolClass #20468

1997

1997: 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: 20468
InChIKey: ICIDKLQTWCPYFC-UHFFFAOYSA-N
Canonical SMILES: Cc3nc(N)ccc3(CNC(=O)Cc1c(F)c(ccc1Cl)NCC(F)(F)c2ccc(cn2)Cl)
Standard InChI: InChI=1S/C22H20Cl2F3N5O/c1-12-13(2-7-19(28)32-12)9-30-20(33)8-15-16(24)4-5-17(21(15)25)31-11-22(26,27)18-6-3-14(23)10-29-18/h2-7,10,31H,8-9,11H2,1H3,(H2,28,32)(H,30,33)
Stored Murcko scaffold: n1cccc(c1)CN[CH]Cc2cccc(c2)NCCc3ncccc3

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.

2013#20484
4288#22640

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: 92.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.004; 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 · 1997