Structure of molecule 33781

Molecule card · MolClass #33781

4258881

4258881: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
4258881Antifungal Pump Inhibitors · compound_name
4258881Mitochondrial Fusion · compound_name
MolClass ID
33781
InChIKey
GBQHEKAGZSNEBI-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)c2c(N)nn(C(=O)C(C)(C)C)c2(c1ccccc1)
Standard InChI
InChI=1S/C17H21N3O3/c1-5-23-15(21)12-13(11-9-7-6-8-10-11)20(19-14(12)18)16(22)17(2,3)4/h6-10H,5H2,1-4H3,(H2,18,19)
Stored Murcko scaffold
N=1[N]C(=CC1)c2ccccc2

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
5
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
87.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
315.368 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.273
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 · 4258881

  • Mitochondrial Fusion

    Dataset #19 · 4258881