Molecule card · MolClass #25846

861004

861004: 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: 861004Antifungal Pump Inhibitors · compound_name
MolClass ID: 25846
InChIKey: LZYNOFPEHTXCTK-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CN(O)CCN1(O))
Standard InChI: InChI=1S/C6H14N2O2/c1-6(2)5-7(9)3-4-8(6)10/h9-10H,3-5H2,1-2H3
Stored Murcko scaffold: N1CCNCC1

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.

LOPAC 00340#276
140-31-8#2817
55380-34-2#3061
16339-07-4#3097
110-85-0#3622
140-79-4#3704
103-76-4#5107
55556-88-2#5481
106-58-1#6306
109-01-3#6780
5632-47-3#6853
55556-94-0#6925
7209-38-3#7372
24812862#29136
847984#39141
857762#47583

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 146.188 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.193; 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 · 861004