Molecule card · MolClass #21628

3214

3214: 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: 21628
InChIKey: IDTTVHUXXPGDJV-UHFFFAOYSA-N
Canonical SMILES: O=C(NCC1CCN(CC1)c2ccncc2)c4cc(OCCc3ccc(cc3Cl)Cl)c5OCOc5(c4)
Standard InChI: InChI=1S/C27H27Cl2N3O4/c28-21-2-1-19(23(29)15-21)7-12-34-24-13-20(14-25-26(24)36-17-35-25)27(33)31-16-18-5-10-32(11-6-18)22-3-8-30-9-4-22/h1-4,8-9,13-15,18H,5-7,10-12,16-17H2,(H,31,33)
Stored Murcko scaffold: n1ccc(cc1)N2CCC(CN[CH]c3cc4OCOc4c(OCCc5ccccc5)c3)CC2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 528.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.57; 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 · 3214