Molecule card · MolClass #22168

3793

3793: 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: 22168
InChIKey: UPHVVVJACVXYJA-IGYGKHONSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C5CCCN5(C(=O)C(Nc2ccccc2)C(c3ccccc3)c4ccccc4)
Standard InChI: InChI=1S/C34H35N5O2/c35-32(36)27-20-18-24(19-21-27)23-37-33(40)29-17-10-22-39(29)34(41)31(38-28-15-8-3-9-16-28)30(25-11-4-1-5-12-25)26-13-6-2-7-14-26/h1-9,11-16,18-21,29-31,38H,10,17,22-23H2,(H3,35,36)(H,37,40)/t29-,31+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)NC([CH]N2CCCC2[CH]NCc3ccccc3)C(c4ccccc4)c5ccccc5

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: 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: 111.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 545.675 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.544; 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 · 3793