Molecule card · MolClass #26884

858371

858371: 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: 858371Antifungal Pump Inhibitors · compound_name
858371Mitochondrial Fusion · compound_name
MolClass ID: 26884
InChIKey: UQTIJEKCRQCDEK-PKNBQFBNSA-N
Canonical SMILES: ON=C2CCc1cc(ccc12)Cl
Standard InChI: InChI=1S/C9H8ClNO/c10-7-2-3-8-6(5-7)1-4-9(8)11-12/h2-3,5,12H,1,4H2/b11-9+
Stored Murcko scaffold: c1ccc2c(c1)[CH]CC2

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.

3012418#17177
85200859#26433
4249836#28673
26727545#28818
857947#40144
4247503#42162
17411260#43672
14728401#43884
Oc1c(Cl)cc(Cl)c2CCC(=O)c12#152940

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 181.619 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.44; 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 · 858371
Mitochondrial Fusion
Dataset #19 · 858371