Structure of molecule 35123

Molecule card · MolClass #35123

17433191

17433191: 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
17433191Antifungal Pump Inhibitors · compound_name
17433191Mitochondrial Fusion · compound_name
MolClass ID
35123
InChIKey
BSLFYRWGMQUGPF-UHFFFAOYSA-N
Canonical SMILES
CC3(C)(C1CCC3(C)(C(=O)N(C1(=O))c2cccc(c2)Cl))
Standard InChI
InChI=1S/C16H18ClNO2/c1-15(2)12-7-8-16(15,3)14(20)18(13(12)19)11-6-4-5-10(17)9-11/h4-6,9,12H,7-8H2,1-3H3
Stored Murcko scaffold
c1ccc(cc1)N2[CH]C3CCC([CH]2)C3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
37.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
291.773 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.279
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 · 17433191

  • Mitochondrial Fusion

    Dataset #19 · 17433191