Molecule card · MolClass #19680

1191

1191: 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: 19680
InChIKey: HTSLTPZBBZPAAC-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C4Oc2ccccc2N(CCCCCN3CCOCC3)C4(=O)
Standard InChI: InChI=1S/C24H30N4O3/c25-23(26)19-8-6-7-18(17-19)22-24(29)28(20-9-2-3-10-21(20)31-22)12-5-1-4-11-27-13-15-30-16-14-27/h2-3,6-10,17,22H,1,4-5,11-16H2,(H3,25,26)
Stored Murcko scaffold: O1CCN(CC1)CCCCCN2[CH]C(Oc3ccccc32)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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.507; 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 · 1191