Molecule card · MolClass #22805

4461

4461: 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: 22805
InChIKey: FISCSSKDVXKLQP-UHFFFAOYSA-N
Canonical SMILES: CCNC(=O)COc2ccc(cc2(CNC(=O)CN1C(C)=CN=C(N)C1(=O)))Cl
Standard InChI: InChI=1S/C18H22ClN5O4/c1-3-21-16(26)10-28-14-5-4-13(19)6-12(14)8-22-15(25)9-24-11(2)7-23-17(20)18(24)27/h4-7H,3,8-10H2,1-2H3,(H2,20,23)(H,21,26)(H,22,25)
Stored Murcko scaffold: N=1C=CN([CH]C1)C[CH]NCc2ccccc2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 407.852 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.359; 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 · 4461