Molecule card · MolClass #19486

997

997: 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: 19486
InChIKey: PLVQYGUXUOUVFA-RGBJRUIASA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C2CCC1CN(CC(=O)N12)C(=O)c3ccccc3)C(=O)c4nccs4
Standard InChI: InChI=1S/C24H29N7O4S/c25-24(26)28-10-4-7-17(20(33)22-27-11-12-36-22)29-21(34)18-9-8-16-13-30(14-19(32)31(16)18)23(35)15-5-2-1-3-6-15/h1-3,5-6,11-12,16-18H,4,7-10,13-14H2,(H,29,34)(H4,25,26,28)/t16-,17?,18-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N3[CH]CN([CH]c4ccccc4)CC3CC2

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: 11; 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: 189.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 511.599 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.483; 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 · 997