Structure of molecule 33583

Molecule card · MolClass #33583

14726619

14726619: 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
14726619Antifungal Pump Inhibitors · compound_name
14726619Mitochondrial Fusion · compound_name
MolClass ID
33583
InChIKey
CMAKZOWJUAXUJJ-UHFFFAOYSA-N
Canonical SMILES
CC1CCC2(CC1)(N(C(=O)CS2)c3ccccc3)
Standard InChI
InChI=1S/C15H19NOS/c1-12-7-9-15(10-8-12)16(14(17)11-18-15)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
Stored Murcko scaffold
S1C[CH]N(c2ccccc2)C13CCCCC3

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
2
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
45.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
261.384 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.623
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 · 14726619

  • Mitochondrial Fusion

    Dataset #19 · 14726619