Structure of molecule 29363

Molecule card · MolClass #29363

14724852

14724852: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
14724852Antifungal Pump Inhibitors · compound_name
14724852Mitochondrial Fusion · compound_name
MolClass ID
29363
InChIKey
GPNTUDAYHULMHB-UHFFFAOYSA-N
Canonical SMILES
COc2ccc3ccc1OC5(C=Nc1c3(c2))(N(C)c4ccccc4C5(C)(C))
Standard InChI
InChI=1S/C23H22N2O2/c1-22(2)18-7-5-6-8-19(18)25(3)23(22)14-24-21-17-13-16(26-4)11-9-15(17)10-12-20(21)27-23/h5-14H,1-4H3
Stored Murcko scaffold
N1=CC2(Oc3ccc4ccccc4c13)Nc5ccccc5C2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
34.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
358.434 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.958
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 · 14724852

  • Mitochondrial Fusion

    Dataset #19 · 14724852