Structure of molecule 33604

Molecule card · MolClass #33604

14721508

14721508: 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
14721508Antifungal Pump Inhibitors · compound_name
14721508Mitochondrial Fusion · compound_name
MolClass ID
33604
InChIKey
JCOFODPHNTXYLA-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1(C))C3(O)(C(=C)N2CCC3(CC2))
Standard InChI
InChI=1S/C16H21NO/c1-11-4-5-15(10-12(11)2)16(18)13(3)17-8-6-14(16)7-9-17/h4-5,10,14,18H,3,6-9H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)C2[CH]N3CCC2CC3

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
23.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
243.345 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.505
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 · 14721508

  • Mitochondrial Fusion

    Dataset #19 · 14721508