Structure of molecule 27554

Molecule card · MolClass #27554

14730395

14730395: 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
14730395Antifungal Pump Inhibitors · compound_name
14730395Mitochondrial Fusion · compound_name
MolClass ID
27554
InChIKey
QQPOHGCVHYUWIL-UHFFFAOYSA-N
Canonical SMILES
CC1=CC(C)C2C(=O)N(O)C(=O)C2(C1)
Standard InChI
InChI=1S/C10H13NO3/c1-5-3-6(2)8-7(4-5)9(12)11(14)10(8)13/h3,6-8,14H,4H2,1-2H3
Stored Murcko scaffold
[N]1[CH]C2CC=CCC2[CH]1

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
2
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
57.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
195.216 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.778
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 · 14730395

  • Mitochondrial Fusion

    Dataset #19 · 14730395