Molecule card · MolClass #33582

7975613

7975613: 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: 7975613Antifungal Pump Inhibitors · compound_name
7975613Mitochondrial Fusion · compound_name
MolClass ID: 33582
InChIKey: JOHPYQQZBNTPHM-JLHYYAGUSA-N
Canonical SMILES: CC(C)C=C1CCCCC1N(C)C(=O)NC(C)C
Standard InChI: InChI=1S/C15H28N2O/c1-11(2)10-13-8-6-7-9-14(13)17(5)15(18)16-12(3)4/h10-12,14H,6-9H2,1-5H3,(H,16,18)/b13-10+
Stored Murcko scaffold: [CH]1CCCCC1

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 252.396 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.341; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 7975613
Mitochondrial Fusion
Dataset #19 · 7975613