Molecule card · MolClass #28978

24841003

24841003: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24841003Antifungal Pump Inhibitors · compound_name
MolClass ID: 28978
InChIKey: NOHHYXJOLYVXCJ-UHFFFAOYSA-N
Canonical SMILES: CC2CCCC(NC(=O)CNCc1ccccc1(F))C2(C)
Standard InChI: InChI=1S/C17H25FN2O/c1-12-6-5-9-16(13(12)2)20-17(21)11-19-10-14-7-3-4-8-15(14)18/h3-4,7-8,12-13,16,19H,5-6,9-11H2,1-2H3,(H,20,21)
Stored Murcko scaffold: c1ccc(cc1)CNC[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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.392 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.5; 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 · 24841003