Molecule card · MolClass #19365

859

859: 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: 19365
InChIKey: SPIKQPNIMADOAR-NRFANRHFSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C(=O)N4CCCC4(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O)
Standard InChI: InChI=1S/C25H25N5O4S/c26-23(27)17-5-3-6-18(15-17)25(32)30-14-4-8-21(30)24(31)29-19-12-10-16(11-13-19)20-7-1-2-9-22(20)35(28,33)34/h1-3,5-7,9-13,15,21H,4,8,14H2,(H3,26,27)(H,29,31)(H2,28,33,34)/t21-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]N2CCCC2[CH]Nc3ccc(cc3)-c4ccccc4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 167.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.564 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.925; 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 · 859