Structure of molecule 32678

Molecule card · MolClass #32678

26728154

26728154: 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
26728154Antifungal Pump Inhibitors · compound_name
MolClass ID
32678
InChIKey
QVERZEJSWXTYFA-QVDQXJPCSA-N
Canonical SMILES
CCCCN1C(=O)C(=O)NCC1(C(C)CC)
Standard InChI
InChI=1S/C12H22N2O2/c1-4-6-7-14-10(9(3)5-2)8-13-11(15)12(14)16/h9-10H,4-8H2,1-3H3,(H,13,15)/t9?,10-/m1/s1
Stored Murcko scaffold
[N]1[CH][CH]NCC1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
49.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
226.316 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.287
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 · 26728154