Structure of molecule 31192

Molecule card · MolClass #31192

3713580

3713580: 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
3713580Antifungal Pump Inhibitors · compound_name
3713580Mitochondrial Fusion · compound_name
MolClass ID
31192
InChIKey
WEOOMIYJBKQQHM-UHFFFAOYSA-N
Canonical SMILES
CN(C(=O)c1ccco1)C2(CCCCC2(=O))c3ccccc3Cl
Standard InChI
InChI=1S/C18H18ClNO3/c1-20(17(22)15-9-6-12-23-15)18(11-5-4-10-16(18)21)13-7-2-3-8-14(13)19/h2-3,6-9,12H,4-5,10-11H2,1H3
Stored Murcko scaffold
[N]([CH]c1occc1)C2([CH]CCCC2)c3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
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
50.52 Ų
CDK 2.12 · 2026-08-19
Molecular weight
331.794 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.898
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 · 3713580

  • Mitochondrial Fusion

    Dataset #19 · 3713580