Molecule card · MolClass #33702

14739717

14739717: 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: 14739717Antifungal Pump Inhibitors · compound_name
MolClass ID: 33702
InChIKey: LSZFDOVWASJLSQ-UHFFFAOYSA-O
Canonical SMILES: CCOC(=O)N2CC[N+](CCC(=O)Nc1cccc(c1)Br)CC2
Standard InChI: InChI=1S/C16H22BrN3O3/c1-2-23-16(22)20-10-8-19(9-11-20)7-6-15(21)18-14-5-3-4-13(17)12-14/h3-5,12H,2,6-11H2,1H3,(H,18,21)/p+1
Stored Murcko scaffold: [N]1CC[NH+](CC1)CC[CH]Nc2ccccc2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.276 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.624; 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 · 14739717