Structure of molecule 33741

Molecule card · MolClass #33741

24805809

24805809: 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
24805809Antifungal Pump Inhibitors · compound_name
24805809Mitochondrial Fusion · compound_name
MolClass ID
33741
InChIKey
VIIKHZNKGYMZMO-JLJGJNDSSA-N
Canonical SMILES
Cc1ccc(cc1(C))N3NC(=O)C(=CC=Cc2ccco2)C3(=O)
Standard InChI
InChI=1S/C18H16N2O3/c1-12-8-9-14(11-13(12)2)20-18(22)16(17(21)19-20)7-3-5-15-6-4-10-23-15/h3-11H,1-2H3,(H,19,21)/b5-3+,16-7-
Stored Murcko scaffold
o1cccc1C=CC=C2[CH]NN([CH]2)c3ccccc3

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
62.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
308.332 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.925
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 · 24805809

  • Mitochondrial Fusion

    Dataset #19 · 24805809