Molecule card · MolClass #28272

857909

857909: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 857909Antifungal Pump Inhibitors · compound_name
857909Mitochondrial Fusion · compound_name
MolClass ID: 28272
InChIKey: ARWZOMADXPOLDP-AHELAYONSA-N
Canonical SMILES: NCC23(CCCC3(C1CCC2(C1)))
Standard InChI: InChI=1S/C11H19N/c12-7-11-5-1-2-10(11)8-3-4-9(11)6-8/h8-10H,1-7,12H2/t8?,9?,10?,11-/m1/s1
Stored Murcko scaffold: C1CC2C3CCC(C3)C2C1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 165.276 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.118; 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.

Antifungal Pump Inhibitors
Dataset #18 · 857909
Mitochondrial Fusion
Dataset #19 · 857909