Molecule card · MolClass #29399

7977347

7977347: 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: 7977347Antifungal Pump Inhibitors · compound_name
7977347Mitochondrial Fusion · compound_name
MolClass ID: 29399
InChIKey: WRTRSTAONBDIPV-FRKPEAEDSA-N
Canonical SMILES: Cc1ccc(F)c(c1)N=CC=2C(=O)OC(C)(C)OC=2(O)
Standard InChI: InChI=1S/C14H14FNO4/c1-8-4-5-10(15)11(6-8)16-7-9-12(17)19-14(2,3)20-13(9)18/h4-7,17H,1-3H3/b16-7+
Stored Murcko scaffold: N(=CC=1[CH]OCOC1)c2ccccc2

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.

7973984#37873
858707#38288
859927#38871
4246506#39903
850939#39940
4241341#40161
7974366#41132

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.264 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.277; 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 · 7977347
Mitochondrial Fusion
Dataset #19 · 7977347