Structure of molecule 29269

Molecule card · MolClass #29269

14742624

14742624: 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
14742624Antifungal Pump Inhibitors · compound_name
14742624Mitochondrial Fusion · compound_name
MolClass ID
29269
InChIKey
NJDWDMAMSJGWPB-UHFFFAOYSA-N
Canonical SMILES
CC1CC(=O)C2=CNc3ccccc3(N=C2(C1))
Standard InChI
InChI=1S/C14H14N2O/c1-9-6-13-10(14(17)7-9)8-15-11-4-2-3-5-12(11)16-13/h2-5,8-9,15H,6-7H2,1H3
Stored Murcko scaffold
N=1c2ccccc2NC=C3[CH]CCCC13

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
41.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
226.274 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.881
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 · 14742624

  • Mitochondrial Fusion

    Dataset #19 · 14742624