Molecule card · MolClass #34343

49679878

49679878: 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: 49679878Antifungal Pump Inhibitors · compound_name
MolClass ID: 34343
InChIKey: MHPIVQZZFBEHAM-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1ccc(cc1)Nc2cc(C)nc(n2)c3ccccc3
Standard InChI: InChI=1S/C20H19N3O2/c1-3-25-20(24)16-9-11-17(12-10-16)22-18-13-14(2)21-19(23-18)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,21,22,23)
Stored Murcko scaffold: n1ccc(nc1-c2ccccc2)Nc3ccccc3

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.

3234380#10149
1919788#13379
1640925#17085

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.372; 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 · 49679878