Molecule card · MolClass #34235

49817548

49817548: 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: 49817548Antifungal Pump Inhibitors · compound_name
MolClass ID: 34235
InChIKey: BJUPEIVJTUVQDA-UHFFFAOYSA-N
Canonical SMILES: Cc1occc1C(=O)N(C)CC3CCCN(CCc2ccccc2(F))C3
Standard InChI: InChI=1S/C21H27FN2O2/c1-16-19(10-13-26-16)21(25)23(2)14-17-6-5-11-24(15-17)12-9-18-7-3-4-8-20(18)22/h3-4,7-8,10,13,17H,5-6,9,11-12,14-15H2,1-2H3
Stored Murcko scaffold: [N]([CH]c1cocc1)CC2CN(CCc3ccccc3)CCC2

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: 3; 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: 36.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.03; 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 · 49817548