Structure of molecule 31068

Molecule card · MolClass #31068

14739536

14739536: 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
14739536Antifungal Pump Inhibitors · compound_name
14739536Mitochondrial Fusion · compound_name
MolClass ID
31068
InChIKey
BIVXTFYMWIZPSV-UHFFFAOYSA-N
Canonical SMILES
O=C(O)CCc3ccc(c1cccs1)n3(NC(=O)c2ccc(cc2Cl)Cl)
Standard InChI
InChI=1S/C18H14Cl2N2O3S/c19-11-3-6-13(14(20)10-11)18(25)21-22-12(5-8-17(23)24)4-7-15(22)16-2-1-9-26-16/h1-4,6-7,9-10H,5,8H2,(H,21,25)(H,23,24)
Stored Murcko scaffold
s1cccc1-c2cccn2N[CH]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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
99.57 Ų
CDK 2.12 · 2026-08-19
Molecular weight
409.288 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.64
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 · 14739536

  • Mitochondrial Fusion

    Dataset #19 · 14739536