Structure of molecule 32380

Molecule card · MolClass #32380

14724719

14724719: 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
14724719Antifungal Pump Inhibitors · compound_name
14724719Mitochondrial Fusion · compound_name
MolClass ID
32380
InChIKey
NHBSPOPJKZNDFC-UHFFFAOYSA-N
Canonical SMILES
c1ccc(cc1)C4CC3CC(c2ccccc2)N4(O3)
Standard InChI
InChI=1S/C17H17NO/c1-3-7-13(8-4-1)16-11-15-12-17(18(16)19-15)14-9-5-2-6-10-14/h1-10,15-17H,11-12H2
Stored Murcko scaffold
O1N2C(c3ccccc3)CC1CC2c4ccccc4

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
12.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
251.324 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.729
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 · 14724719

  • Mitochondrial Fusion

    Dataset #19 · 14724719