Structure of molecule 31796

Molecule card · MolClass #31796

24787037

24787037: 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
24787037Antifungal Pump Inhibitors · compound_name
24787037Mitochondrial Fusion · compound_name
MolClass ID
31796
InChIKey
BIXRBYVMLQQWKE-UHFFFAOYSA-N
Canonical SMILES
CC1(NC(=O)CS1)(c2ccc(cc2)Cl)
Standard InChI
InChI=1S/C10H10ClNOS/c1-10(12-9(13)6-14-10)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,12,13)
Stored Murcko scaffold
S1C[CH]NC1c2ccccc2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
54.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
227.712 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.13
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 · 24787037

  • Mitochondrial Fusion

    Dataset #19 · 24787037