Molecule card · MolClass #34643

24811397

24811397: 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: 24811397Antifungal Pump Inhibitors · compound_name
MolClass ID: 34643
InChIKey: DCLKMMFVIGOXQN-UHFFFAOYSA-N
Canonical SMILES: CCCCCCCCCCCCCCCC[n+]1ccn(C)c1
Standard InChI: InChI=1S/C20H39N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22/h18-20H,3-17H2,1-2H3/q+1
Stored Murcko scaffold: c1c[nH+]c[nH]1

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.

78865-83-5#7715
861898#27280
22412886#27828
862125#28708
24829383#30752
22412781#34032
22403577#35615
859980#35647
22414519#36238
24830603#36854

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 8.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.538 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.402; 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 · 24811397