Structure of molecule 31358

Molecule card · MolClass #31358

22411962

22411962: 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
22411962Antifungal Pump Inhibitors · compound_name
22411962Mitochondrial Fusion · compound_name
MolClass ID
31358
InChIKey
YKOWREXPNNRJCC-UHFFFAOYSA-N
Canonical SMILES
CC1C=CCC2C(=O)N(C(=O)C12)c3ccc(cc3(O))Cl
Standard InChI
InChI=1S/C15H14ClNO3/c1-8-3-2-4-10-13(8)15(20)17(14(10)19)11-6-5-9(16)7-12(11)18/h2-3,5-8,10,13,18H,4H2,1H3
Stored Murcko scaffold
c1ccc(cc1)N2[CH]C3CC=CCC3[CH]2

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
4
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
57.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
291.73 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.326
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 · 22411962

  • Mitochondrial Fusion

    Dataset #19 · 22411962