Molecule card · MolClass #33553

14719264

14719264: 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: 14719264Antifungal Pump Inhibitors · compound_name
14719264Mitochondrial Fusion · compound_name
MolClass ID: 33553
InChIKey: NFVDDCUFERAWFA-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)NC=1Oc2ccccc2(C(=O)C=1(C))
Standard InChI: InChI=1S/C13H13NO4/c1-3-17-13(16)14-12-8(2)11(15)9-6-4-5-7-10(9)18-12/h4-7H,3H2,1-2H3,(H,14,16)
Stored Murcko scaffold: O1C=C[CH]c2ccccc12

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 247.247 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.2; 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 · 14719264
Mitochondrial Fusion
Dataset #19 · 14719264