Molecule card · MolClass #20270

1796

1796: 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: 20270
InChIKey: GVMWUBLKSRGEMD-VYIQKETKSA-N
Canonical SMILES: Nc4ncc(C=CCNC(=O)C3CCCN3(C(=O)C(N)C(c1ccccc1)c2ccccc2))s4
Standard InChI: InChI=1S/C26H29N5O2S/c27-23(22(18-9-3-1-4-10-18)19-11-5-2-6-12-19)25(33)31-16-8-14-21(31)24(32)29-15-7-13-20-17-30-26(28)34-20/h1-7,9-13,17,21-23H,8,14-16,27H2,(H2,28,30)(H,29,32)/b13-7+/t21-,23+/m0/s1
Stored Murcko scaffold: n1csc(c1)C=CCN[CH]C2N([CH]CC(c3ccccc3)c4ccccc4)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.

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.608 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.682; 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 · 1796