Molecule card · MolClass #33729

14721618

14721618: 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: 14721618Antifungal Pump Inhibitors · compound_name
MolClass ID: 33729
InChIKey: PAFPTCPQYCVUPC-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)C(C)C(=O)NCC1(CCOCC1)c2ccccc2
Standard InChI: InChI=1S/C19H30N2O2/c1-4-21(5-2)16(3)18(22)20-15-19(11-13-23-14-12-19)17-9-7-6-8-10-17/h6-10,16H,4-5,11-15H2,1-3H3,(H,20,22)
Stored Murcko scaffold: O1CCC(c2ccccc2)CC1

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.

14737456#26735
7977048#30667
26659698#30807
24811048#34061

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.439; 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 · 14721618