Molecule card · MolClass #20867

2419

2419: 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: 20867
InChIKey: VZFTWWJAUZOJDH-MOPGFXCFSA-N
Canonical SMILES: N=C(N)c1ccc(cc1)CNC(=O)C3CCCN3(C(=O)C(N)Cc2ccccc2)
Standard InChI: InChI=1S/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/t18-,19+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CCc3ccccc3)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.

1029#19518
1030#19519
1043#19532
1379#19868
2107#20574
2546#20980
2563#20996
2640#21070
3708#22094
3709#22095

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.483 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.82; 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 · 2419