Molecule card · MolClass #20813

2365

2365: 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: 20813
InChIKey: KFCRNEWAGNYPCY-QYZOEREBSA-N
Canonical SMILES: CC(=O)N2CC(CCc1ccccc1)CC2(C(=O)NC(CCCN=C(N)N)C(=O)CCl)
Standard InChI: InChI=1S/C22H32ClN5O3/c1-15(29)28-14-17(10-9-16-6-3-2-4-7-16)12-19(28)21(31)27-18(20(30)13-23)8-5-11-26-22(24)25/h2-4,6-7,17-19H,5,8-14H2,1H3,(H,27,31)(H4,24,25,26)/t17-,18+,19+/m1/s1
Stored Murcko scaffold: [N]1CCC(C1)CCc2ccccc2

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.975 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.593; 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 · 2365