Molecule card · MolClass #27924

4243343

4243343: 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: 4243343Antifungal Pump Inhibitors · compound_name
MolClass ID: 27924
InChIKey: BJXBIICFAXZYEO-UHFFFAOYSA-N
Canonical SMILES: N=C4[C-][N+](CC23(CC1CC(CC(C1)C2)C3))=NO4
Standard InChI: InChI=1S/C13H19N3O/c14-12-7-16(15-17-12)8-13-4-9-1-10(5-13)3-11(2-9)6-13/h7,9-11,14H,1-6,8H2
Stored Murcko scaffold: N=1O[CH][CH-][N+]1CC23CC4CC(CC(C4)C2)C3

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 233.31 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.13; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 4243343