Molecule card · MolClass #22095

3709

3709: 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: 22095
InChIKey: IDBJDAKGRUHLNJ-IBGZPJMESA-N
Canonical SMILES: O=C(CCc1ccccc1)N3CCCC3(C(=O)NCc2cccc(c2)Cl)
Standard InChI: InChI=1S/C21H23ClN2O2/c22-18-9-4-8-17(14-18)15-23-21(26)19-10-5-13-24(19)20(25)12-11-16-6-2-1-3-7-16/h1-4,6-9,14,19H,5,10-13,15H2,(H,23,26)/t19-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CCc3ccccc3)CCC2

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.

1029#19518
1030#19519
1043#19532
1379#19868
2107#20574
2419#20867
2546#20980
2563#20996
2640#21070
3708#22094

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.873 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.663; 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 · 3709