Structure of molecule 31109

Molecule card · MolClass #31109

14735113

14735113: 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
14735113Antifungal Pump Inhibitors · compound_name
14735113Mitochondrial Fusion · compound_name
MolClass ID
31109
InChIKey
YVFUOIYANNQWPH-UHFFFAOYSA-N
Canonical SMILES
O=C2C=C(CC(c1cccs1)C2n3cnc(c3)[N+](=O)[O-])c4ccccc4
Standard InChI
InChI=1S/C19H15N3O3S/c23-16-10-14(13-5-2-1-3-6-13)9-15(17-7-4-8-26-17)19(16)21-11-18(20-12-21)22(24)25/h1-8,10-12,15,19H,9H2
Stored Murcko scaffold
n1ccn(c1)C2[CH]C=C(c3ccccc3)CC2c4sccc4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
106.27 Ų
CDK 2.12 · 2026-08-19
Molecular weight
365.408 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.978
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 · 14735113

  • Mitochondrial Fusion

    Dataset #19 · 14735113