Molecule card · MolClass #26800

4247650

4247650: 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: 4247650Antifungal Pump Inhibitors · compound_name
4247650Mitochondrial Fusion · compound_name
MolClass ID: 26800
InChIKey: HFRZWXVRWSIHNU-UHFFFAOYSA-N
Canonical SMILES: Cc2ccc1cccc(O)c1[n+]2([O-])
Standard InChI: InChI=1S/C10H9NO2/c1-7-5-6-8-3-2-4-9(12)10(8)11(7)13/h2-6,12H,1H3
Stored Murcko scaffold: c1ccc2[nH+]cccc2c1

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.

4637-56-3#8546
1613-37-2#8783
56-57-5#8825
1127-45-3#8873
24813747#25806
26666021#25947
26664728#26581
26660394#27348
22416112#29802
17411566#31480
22407119#34878
24809595#49382

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 175.184 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.599; 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 · 4247650
Mitochondrial Fusion
Dataset #19 · 4247650