Molecule card · MolClass #31724

857330

857330: 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: 857330Antifungal Pump Inhibitors · compound_name
857330Mitochondrial Fusion · compound_name
MolClass ID: 31724
InChIKey: OEODZEACJFIHFT-UHFFFAOYSA-N
Canonical SMILES: CCCCC1CCC(CC1)C(=N)NO
Standard InChI: InChI=1S/C11H22N2O/c1-2-3-4-9-5-7-10(8-6-9)11(12)13-14/h9-10,14H,2-8H2,1H3,(H2,12,13)
Stored Murcko scaffold: C1CCCCC1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 198.306 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.174; 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 · 857330
Mitochondrial Fusion
Dataset #19 · 857330