Molecule card · MolClass #26246

24829183

24829183: 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: 24829183Antifungal Pump Inhibitors · compound_name
24829183Mitochondrial Fusion · compound_name
MolClass ID: 26246
InChIKey: IAEAEBWWPMMKPU-KVKBGZNUSA-N
Canonical SMILES: CC2(C)(C1CC(=NO)C(C)(CC12)[N+]([O-])=Cc3cccc(c3)[N+](=O)[O-])
Standard InChI: InChI=1S/C17H21N3O4/c1-16(2)13-8-15(18-21)17(3,9-14(13)16)19(22)10-11-5-4-6-12(7-11)20(23)24/h4-7,10,13-14,21H,8-9H2,1-3H3/b18-15+,19-10-
Stored Murcko scaffold: c1ccc(cc1)C=[NH+]C2[CH]CC3CC3C2

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: 0; 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: 101.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.234; 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 · 24829183
Mitochondrial Fusion
Dataset #19 · 24829183