Molecule card · MolClass #22000

3606

3606: 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: 22000
InChIKey: ULUOQAKLSOZPPT-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)OCc5nc3cc(ccc3n5(CC(=O)NCc4ccc(c(c4)Cl)Cl))C(=N)N
Standard InChI: InChI=1S/C31H33Cl2N7O3/c1-19(34)39-12-10-24(11-13-39)43-23-6-4-22(5-7-23)42-18-29-38-27-15-21(31(35)36)3-9-28(27)40(29)17-30(41)37-16-20-2-8-25(32)26(33)14-20/h2-9,14-15,24,34H,10-13,16-18H2,1H3,(H3,35,36)(H,37,41)
Stored Murcko scaffold: n1c2ccccc2n(c1COc3ccc(OC4CCNCC4)cc3)C[CH]NCc5ccccc5

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.

3596#21990
3650#22042

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 622.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.301; 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 · 3606