Structure of molecule 31120

Molecule card · MolClass #31120

24799503

24799503: 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
24799503Antifungal Pump Inhibitors · compound_name
24799503Mitochondrial Fusion · compound_name
MolClass ID
31120
InChIKey
KUYVVCRHPIKEMS-UHFFFAOYSA-N
Canonical SMILES
CC(C)n1cc(cn1)CN3CCN(CCc2ccccc2)C(CCO)C3
Standard InChI
InChI=1S/C21H32N4O/c1-18(2)25-16-20(14-22-25)15-23-11-12-24(21(17-23)9-13-26)10-8-19-6-4-3-5-7-19/h3-7,14,16,18,21,26H,8-13,15,17H2,1-2H3
Stored Murcko scaffold
n1cc(c[nH]1)CN2CCN(CCc3ccccc3)CC2

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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
44.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
356.506 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.383
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 · 24799503

  • Mitochondrial Fusion

    Dataset #19 · 24799503