Molecule card · MolClass #35322

14729616

14729616: 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: 14729616Antifungal Pump Inhibitors · compound_name
MolClass ID: 35322
InChIKey: NAHYPOAQMMZWAG-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c(C)c(C)n(Cc1cccc(OC)c1(OC))c2(C)
Standard InChI: InChI=1S/C19H25NO4/c1-7-24-19(21)17-12(2)13(3)20(14(17)4)11-15-9-8-10-16(22-5)18(15)23-6/h8-10H,7,11H2,1-6H3
Stored Murcko scaffold: c1ccc(cc1)Cn2cccc2

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.

ZINC27063207#23820
24817967#27476
24821258#39623
24818306#41058
14739991#42117
4251998#42189
24818159#42435
4249332#44173
24817756#44244
4243587#44703
24820734#45402
24828263#45591
24821738#47897
S 01402#81218
S 14619#81308
S 14672#81309
CCCS(=O)(=O)c1c(C)c(C)n(Cc2ccccc2)c1N#154954

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.325; 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 · 14729616