Structure of molecule 31387

Molecule card · MolClass #31387

7973580

7973580: 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
7973580Antifungal Pump Inhibitors · compound_name
7973580Mitochondrial Fusion · compound_name
MolClass ID
31387
InChIKey
NYMWQEZKRXAQBF-UHFFFAOYSA-N
Canonical SMILES
CC(C)OC(=O)C2=C(C)NC(=O)NC2(C1CC=CCC1)
Standard InChI
InChI=1S/C15H22N2O3/c1-9(2)20-14(18)12-10(3)16-15(19)17-13(12)11-7-5-4-6-8-11/h4-5,9,11,13H,6-8H2,1-3H3,(H2,16,17,19)
Stored Murcko scaffold
C1=CC(N[CH]N1)C2CC=CCC2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
67.43 Ų
CDK 2.12 · 2026-08-19
Molecular weight
278.347 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.148
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 · 7973580

  • Mitochondrial Fusion

    Dataset #19 · 7973580