Structure of molecule 28500

Molecule card · MolClass #28500

22405070

22405070: 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
22405070Antifungal Pump Inhibitors · compound_name
22405070Mitochondrial Fusion · compound_name
MolClass ID
28500
InChIKey
PFOAIMHDKWUDIQ-ROUUACIJSA-N
Canonical SMILES
C=CCC2C=C(Cc1ccccc1)CC(CC=C)N2
Standard InChI
InChI=1S/C18H23N/c1-3-8-17-13-16(14-18(19-17)9-4-2)12-15-10-6-5-7-11-15/h3-7,10-11,13,17-19H,1-2,8-9,12,14H2/t17-,18-/m0/s1
Stored Murcko scaffold
c1ccc(cc1)CC2=CCNCC2

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
12.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
253.383 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.071
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 · 22405070

  • Mitochondrial Fusion

    Dataset #19 · 22405070