Molecule card · MolClass #21894

3495

3495: 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: 21894
InChIKey: XQKHSFHKAXIDJB-CABCVRRESA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C3CCCN3(C(=O)C2CCCN2)
Standard InChI: InChI=1S/C18H25N5O2/c19-16(20)13-7-5-12(6-8-13)11-22-17(24)15-4-2-10-23(15)18(25)14-3-1-9-21-14/h5-8,14-15,21H,1-4,9-11H2,(H3,19,20)(H,22,24)/t14-,15+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]C3NCCC3)CCC2

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: 7; 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: 111.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.848; 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 · 3495