Structure of molecule 31704

Molecule card · MolClass #31704

14726695

14726695: 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
14726695Antifungal Pump Inhibitors · compound_name
14726695Mitochondrial Fusion · compound_name
MolClass ID
31704
InChIKey
MQWVJHOLQSMKQD-UHFFFAOYSA-N
Canonical SMILES
CCCN1C(=O)CC(C(=O)OC)=C1(C)
Standard InChI
InChI=1S/C10H15NO3/c1-4-5-11-7(2)8(6-9(11)12)10(13)14-3/h4-6H2,1-3H3
Stored Murcko scaffold
[N]1C=CC[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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
46.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
197.231 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.477
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 · 14726695

  • Mitochondrial Fusion

    Dataset #19 · 14726695