Molecule card · MolClass #10783

666939

666939: 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: 666939HSP90 PPI Inhibition · compound_name
865678Mitochondrial Fusion · compound_name
MolClass ID: 10783
InChIKey: MRDLFDKOGBTWEJ-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(N1CCCCC1)n4ncc(c2ccc(cc2)Cl)c4(n3)
Standard InChI: InChI=1S/C18H19ClN4/c1-13-11-17(22-9-3-2-4-10-22)23-18(21-13)16(12-20-23)14-5-7-15(19)8-6-14/h5-8,11-12H,2-4,9-10H2,1H3
Stored Murcko scaffold: n1ccc(n2ncc(-c3ccccc3)c12)N4CCCCC4

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.

665847#10822
665604#10829
1989065#16659
864081#33879

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 33.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.824 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.255; 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 · 666939
Mitochondrial Fusion
Dataset #19 · 865678