Molecule card · MolClass #33834

49678775

49678775: 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: 49678775Antifungal Pump Inhibitors · compound_name
MolClass ID: 33834
InChIKey: Not recorded
Canonical SMILES: CN(C)C=NC(=O)c3[nH]c1ccc(cc1c3(c2ccccc2))Cl
Standard InChI: null
Stored Murcko scaffold: c1ccc(cc1)-c2c[nH]c3ccccc32

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.

Fluvastatin sodium salt#1825
93957-55-2#6405
93957-55-2#8172
3616839#12112
103293858#25321
49729322#32385
17386740#42595
[Na+].[O-]C(=O)CC(O)CC(O)C=Cc1n(C(C)C)c2ccccc2c1c1ccc(F)cc1#155028

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.793 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.977; 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 · 49678775