Structure of molecule 29316

Molecule card · MolClass #29316

47204285

47204285: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
47204285Antifungal Pump Inhibitors · compound_name
MolClass ID
29316
InChIKey
JENIXYWBDVSBMO-UHFFFAOYSA-N
Canonical SMILES
OC2(CCNC1CCCCC12)(c3ccccc3)
Standard InChI
InChI=1S/C15H21NO/c17-15(12-6-2-1-3-7-12)10-11-16-14-9-5-4-8-13(14)15/h1-3,6-7,13-14,16-17H,4-5,8-11H2
Stored Murcko scaffold
c1ccc(cc1)C2CCNC3CCCCC32

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
32.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
231.334 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.465
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 47204285