Molecule card · MolClass #34084

24799175

24799175: 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: 24799175Antifungal Pump Inhibitors · compound_name
MolClass ID: 34084
InChIKey: PVGAVADWNLSSJU-UHFFFAOYSA-N
Canonical SMILES: CN(C(=O)CC2C(=O)NCCN2(CC1CCCCC1))C3CCOCC3
Standard InChI: InChI=1S/C19H33N3O3/c1-21(16-7-11-25-12-8-16)18(23)13-17-19(24)20-9-10-22(17)14-15-5-3-2-4-6-15/h15-17H,2-14H2,1H3,(H,20,24)
Stored Murcko scaffold: [N]([CH]CC1[CH]NCCN1CC2CCCCC2)C3CCOCC3

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: 6; 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: 61.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.398; 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 · 24799175