Molecule card · MolClass #30990

14728650

14728650: 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: 14728650Antifungal Pump Inhibitors · compound_name
14728650Mitochondrial Fusion · compound_name
MolClass ID: 30990
InChIKey: ZBOVGIDRVOKEKJ-LLEBQJRWSA-N
Canonical SMILES: OC(COCc1ccco1)CON=C5CC(O)C(O)C3C5(CCC2C(=O)N(C(=O)C23)c4ccc(F)cc4(F))
Standard InChI: InChI=1S/C26H28F2N2O8/c27-13-3-6-20(18(28)8-13)30-25(34)17-5-4-16-19(9-21(32)24(33)22(16)23(17)26(30)35)29-38-11-14(31)10-36-12-15-2-1-7-37-15/h1-3,6-8,14,16-17,21-24,31-33H,4-5,9-12H2/b29-19+/t14-,16-,17+,21+,22-,23+,24+/m0/s1
Stored Murcko scaffold: N(OCCCOCc1occc1)=C2CCCC3C4[CH]N([CH]C4CCC23)c5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 534.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.301; 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 · 14728650
Mitochondrial Fusion
Dataset #19 · 14728650