Structure of molecule 27693

Molecule card · MolClass #27693

26659891

26659891: 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
26659891Antifungal Pump Inhibitors · compound_name
MolClass ID
27693
InChIKey
XXQURODNNRBKEW-UHFFFAOYSA-O
Canonical SMILES
CC2(C)(C1CCC(C1)C2(C)(NC(=O)C[N+](C)(C)C))
Standard InChI
InChI=1S/C15H28N2O/c1-14(2)11-7-8-12(9-11)15(14,3)16-13(18)10-17(4,5)6/h11-12H,7-10H2,1-6H3/p+1
Stored Murcko scaffold
C1CC2CCC1C2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
29.1 Ų
CDK 2.12 · 2026-08-19
Molecular weight
253.404 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.877
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 · 26659891