Structure of molecule 18491

Molecule card · MolClass #18491

3123055

3123055: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24812897Antifungal Pump Inhibitors · compound_name
24812897Mitochondrial Fusion · compound_name
MolClass ID
18491
InChIKey
XMFPXQGMECEHSO-UHFFFAOYSA-N
Canonical SMILES
O=C3NC1(CCCCC1)N(C(=O)c2ccccc2)C=4CCCCC3=4
Standard InChI
InChI=1S/C20H24N2O2/c23-18-16-11-5-6-12-17(16)22(19(24)15-9-3-1-4-10-15)20(21-18)13-7-2-8-14-20/h1,3-4,9-10H,2,5-8,11-14H2,(H,21,23)
Stored Murcko scaffold
c1ccc(cc1)[CH]N2C3=C([CH]NC24CCCCC4)CCCC3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
49.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
324.418 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.156
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 3123055

  • Antifungal Pump Inhibitors

    Dataset #18 · 24812897

  • Mitochondrial Fusion

    Dataset #19 · 24812897