Molecule card · MolClass #11083

648214

648214: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 648214HSP90 PPI Inhibition · compound_name
845855Mitochondrial Fusion · compound_name
MolClass ID: 11083
InChIKey: BADKDBZCJFZYDX-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)c1ccc(cc1)n2cc3C(=O)N(C)C(=O)N(C)c3(c2)
Standard InChI: InChI=1S/C18H22N4O2/c1-5-21(6-2)13-7-9-14(10-8-13)22-11-15-16(12-22)19(3)18(24)20(4)17(15)23/h7-12H,5-6H2,1-4H3
Stored Murcko scaffold: n1cnc2cn(cc2c1)-c3ccccc3

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.

860034#36704
864019#40250
7967226#42423
864103#42433

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.889; 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.

HSP90 PPI Inhibition
Dataset #9 · 648214
Mitochondrial Fusion
Dataset #19 · 845855