Structure of molecule 29059

Molecule card · MolClass #29059

7975643

7975643: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
7975643Antifungal Pump Inhibitors · compound_name
7975643Mitochondrial Fusion · compound_name
MolClass ID
29059
InChIKey
GVQITOMIIWGZEP-UHFFFAOYSA-N
Canonical SMILES
CC=2C(C)=[N+]([O-])C1CCCCC1[N+]=2([O-])
Standard InChI
InChI=1S/C10H16N2O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h9-10H,3-6H2,1-2H3
Stored Murcko scaffold
C=1C=[NH+]C2CCCCC2[NH+]1

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
52.14 Ų
CDK 2.12 · 2026-08-19
Molecular weight
196.247 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.066
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 · 7975643

  • Mitochondrial Fusion

    Dataset #19 · 7975643