Molecule card · MolClass #33769

7976091

7976091: 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: 7976091Antifungal Pump Inhibitors · compound_name
7976091Mitochondrial Fusion · compound_name
MolClass ID: 33769
InChIKey: XIGLYAHAKVWSOI-XDHOZWIPSA-N
Canonical SMILES: Oc4cccc(C=Nc2c(nc1ccccn12)c3ccco3)c4
Standard InChI: InChI=1S/C18H13N3O2/c22-14-6-3-5-13(11-14)12-19-18-17(15-7-4-10-23-15)20-16-8-1-2-9-21(16)18/h1-12,22H/b19-12+
Stored Murcko scaffold: N(=Cc1ccccc1)c2c(nc3ccccn32)-c4occc4

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.

1915857#12827
14734146#40503
852707#42664
14723557#43280

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.315 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.98; 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 · 7976091
Mitochondrial Fusion
Dataset #19 · 7976091