Molecule card · MolClass #33439

47195658

47195658: 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: 47195658Antifungal Pump Inhibitors · compound_name
MolClass ID: 33439
InChIKey: CVBHOOQHZZTAAE-OUKQBFOZSA-N
Canonical SMILES: N#CC(C(N)=O)=C2CCCN2(Cc1ccccc1)
Standard InChI: InChI=1S/C14H15N3O/c15-9-12(14(16)18)13-7-4-8-17(13)10-11-5-2-1-3-6-11/h1-3,5-6H,4,7-8,10H2,(H2,16,18)/b13-12+
Stored Murcko scaffold: c1ccc(cc1)CN2[CH]CCC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 70.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 241.289 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.447; 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 · 47195658