Structure of molecule 33673

Molecule card · MolClass #33673

24815160

24815160: 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
24815160Antifungal Pump Inhibitors · compound_name
24815160Mitochondrial Fusion · compound_name
MolClass ID
33673
InChIKey
VJMHDXOCXUHOFS-UHFFFAOYSA-N
Canonical SMILES
CCCCN1CC2=C(C1(=O))C(NC(=O)N2(C))c3ccc(O)cc3
Standard InChI
InChI=1S/C17H21N3O3/c1-3-4-9-20-10-13-14(16(20)22)15(18-17(23)19(13)2)11-5-7-12(21)8-6-11/h5-8,15,21H,3-4,9-10H2,1-2H3,(H,18,23)
Stored Murcko scaffold
[N]1[CH]NC(c2ccccc2)C=3[CH][N]CC13

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
72.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
315.368 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.109
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 · 24815160

  • Mitochondrial Fusion

    Dataset #19 · 24815160