Molecule card · MolClass #20195

1721

1721: 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: 20195
InChIKey: OVIAMVWKKVORLD-UHFFFAOYSA-N
Canonical SMILES: O=C(NC1CN(C1)c2ccncc2)c6cc3ccccc3n6(Cc4cc(on4)c5ccc(Cl)s5)
Standard InChI: InChI=1S/C25H20ClN5O2S/c26-24-6-5-23(34-24)22-12-17(29-33-22)15-31-20-4-2-1-3-16(20)11-21(31)25(32)28-18-13-30(14-18)19-7-9-27-10-8-19/h1-12,18H,13-15H2,(H,28,32)
Stored Murcko scaffold: n1ccc(cc1)N2CC(N[CH]c3cc4ccccc4n3Cc5noc(c5)-c6sccc6)C2

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 489.979 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.262; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1721