Molecule card · MolClass #21656

3242

3242: 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: 21656
InChIKey: NDXXIBJDVBVFKU-LDWRGQNGSA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C4CCCN4(C(=O)C2COc3ccccc3(O2))
Standard InChI: InChI=1S/C21H29N3O4/c22-15-9-7-14(8-10-15)12-23-20(25)16-4-3-11-24(16)21(26)19-13-27-17-5-1-2-6-18(17)28-19/h1-2,5-6,14-16,19H,3-4,7-13,22H2,(H,23,25)/t14?,15?,16-,19?/m0/s1
Stored Murcko scaffold: O1c2ccccc2OC([CH]N3CCCC3[CH]NCC4CCCCC4)C1

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.287; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3242