Structure of molecule 32409

Molecule card · MolClass #32409

14724198

14724198: 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
14724198Antifungal Pump Inhibitors · compound_name
14724198Mitochondrial Fusion · compound_name
MolClass ID
32409
InChIKey
CRRDAXPCCFEKBN-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(o1)C5Nc3ccc2ccccc2c3C=4CC(C)(C)CC(=O)C=45
Standard InChI
InChI=1S/C24H23NO2/c1-14-8-11-20(27-14)23-22-17(12-24(2,3)13-19(22)26)21-16-7-5-4-6-15(16)9-10-18(21)25-23/h4-11,23,25H,12-13H2,1-3H3
Stored Murcko scaffold
o1cccc1C2Nc3ccc4ccccc4c3C5=C2[CH]CCC5

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
42.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
357.446 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.548
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 · 14724198

  • Mitochondrial Fusion

    Dataset #19 · 14724198