Molecule card · MolClass #34791

22416066

22416066: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 22416066Antifungal Pump Inhibitors · compound_name
MolClass ID: 34791
InChIKey: YTGIZLGBCMZERO-QPJJXVBHSA-N
Canonical SMILES: CN1CCN(CC1)C(=O)C=Cc2ccc(cc2)[N+](=O)[O-]
Standard InChI: InChI=1S/C14H17N3O3/c1-15-8-10-16(11-9-15)14(18)7-4-12-2-5-13(6-3-12)17(19)20/h2-7H,8-11H2,1H3/b7-4+
Stored Murcko scaffold: c1ccc(cc1)C=C[CH]N2CCNCC2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.304 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.376; 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 · 22416066