Molecule card · MolClass #19113

603

603: 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: 19113
InChIKey: CQCFAZNDHSUIBD-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c3ccc(O)c(CCCNC(=O)c2cc1ccc(cc1s2)Cl)c3
Standard InChI: InChI=1S/C19H18ClN3O2S/c20-14-5-3-12-9-17(26-16(12)10-14)19(25)23-7-1-2-11-8-13(18(21)22)4-6-15(11)24/h3-6,8-10,24H,1-2,7H2,(H3,21,22)(H,23,25)
Stored Murcko scaffold: s1c([CH]NCCCc2ccccc2)cc3ccccc13

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.885 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.879; 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 · 603