Molecule card · MolClass #32061

49647823

49647823: 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: 49647823Antifungal Pump Inhibitors · compound_name
MolClass ID: 32061
InChIKey: CNKKPRAAYPZGRJ-UHFFFAOYSA-N
Canonical SMILES: COCCNc2nc(N)c(c(NC1CCCCC1)n2)[N+](=O)[O-]
Standard InChI: InChI=1S/C13H22N6O3/c1-22-8-7-15-13-17-11(14)10(19(20)21)12(18-13)16-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H4,14,15,16,17,18)
Stored Murcko scaffold: n1cnc(cc1)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.

49669206#26583
49647051#29128
24784516#37250
22400440#43981

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.634; 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 · 49647823