Molecule card · MolClass #22145

3768

3768: 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: 22145
InChIKey: DUSCVKVQRZKLMM-UHFFFAOYSA-N
Canonical SMILES: CC3=CN=C(NCCc1ccc2CCCc2(c1))C(=O)N3(CC(=O)NCCONC(=N)N)
Standard InChI: InChI=1S/C21H29N7O3/c1-14-12-26-19(25-8-7-15-5-6-16-3-2-4-17(16)11-15)20(30)28(14)13-18(29)24-9-10-31-27-21(22)23/h5-6,11-12H,2-4,7-10,13H2,1H3,(H,24,29)(H,25,26)(H4,22,23,27)
Stored Murcko scaffold: n1ccnc(c1)NCCc2ccc3c(c2)CCC3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.611; 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 · 3768