Molecule card · MolClass #31693

24817049

24817049: 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: 24817049Antifungal Pump Inhibitors · compound_name
24817049Mitochondrial Fusion · compound_name
MolClass ID: 31693
InChIKey: NZQFJDBNSOOVFT-IZZDOVSWSA-N
Canonical SMILES: C[N+]([O-])=CC1C(=O)CC(C)(C)CC1(=O)
Standard InChI: InChI=1S/C10H15NO3/c1-10(2)4-8(12)7(6-11(3)14)9(13)5-10/h6-7H,4-5H2,1-3H3/b11-6+
Stored Murcko scaffold: [CH]1C[CH]CCC1

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.

1921116#16336
1922716#17173
7978244#29063
17507369#29816
14724551#30154
4263901#37294
14732512#42249

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 197.231 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.068; 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 · 24817049
Mitochondrial Fusion
Dataset #19 · 24817049