Structure of molecule 33357

Molecule card · MolClass #33357

24822118

24822118: 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
24822118Antifungal Pump Inhibitors · compound_name
24822118Mitochondrial Fusion · compound_name
MolClass ID
33357
InChIKey
NTSQBBFQTCNQDM-UHFFFAOYSA-N
Canonical SMILES
CCNC(=O)NCc2c(C)c(C)n(Cc1ccccc1)c2n3cccc3
Standard InChI
InChI=1S/C21H26N4O/c1-4-22-21(26)23-14-19-16(2)17(3)25(15-18-10-6-5-7-11-18)20(19)24-12-8-9-13-24/h5-13H,4,14-15H2,1-3H3,(H2,22,23,26)
Stored Murcko scaffold
c1ccc(cc1)Cn2cccc2-n3cccc3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
50.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
350.458 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.825
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 · 24822118

  • Mitochondrial Fusion

    Dataset #19 · 24822118