Molecule card · MolClass #18623

104

104: 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: 18623
InChIKey: PVDHYBJORRALSQ-UHFFFAOYSA-N
Canonical SMILES: CC3=CN=C(NCCc1ccccc1)C(=O)N3(CC(=O)NCc2ccc(N)nc2(C))
Standard InChI: InChI=1S/C22H26N6O2/c1-15-12-26-21(24-11-10-17-6-4-3-5-7-17)22(30)28(15)14-20(29)25-13-18-8-9-19(23)27-16(18)2/h3-9,12H,10-11,13-14H2,1-2H3,(H2,23,27)(H,24,26)(H,25,29)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2C=CN=C([CH]2)NCCc3ccccc3

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.

1271#19760
1284#19773
1293#19782
1325#19814
1339#19828
1341#19830
1351#19840
1355#19844
1364#19853
2690#21119
4873#23198

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.532; 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 · 104