Molecule card · MolClass #27014

81066466

81066466: 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: 81066466Antifungal Pump Inhibitors · compound_name
MolClass ID: 27014
InChIKey: OEDLHEBAMQEMNI-DLBZAZTESA-N
Canonical SMILES: CCOC(=O)C1=CCC2c4c(CC1N2(C))c3ccccc3n4(C)
Standard InChI: InChI=1S/C19H22N2O2/c1-4-23-19(22)13-9-10-16-18-14(11-17(13)20(16)2)12-7-5-6-8-15(12)21(18)3/h5-9,16-17H,4,10-11H2,1-3H3/t16-,17+/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)[nH]c3c2CC4C=CCC3N4

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.055; 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 · 81066466