Structure of molecule 30640

Molecule card · MolClass #30640

24822042

24822042: 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
24822042Antifungal Pump Inhibitors · compound_name
24822042Mitochondrial Fusion · compound_name
MolClass ID
30640
InChIKey
LGYIUWCEGRHVPP-UHFFFAOYSA-N
Canonical SMILES
COC(=O)C2N3C(=O)CN(Cc1ccc(c(c1)Cl)Cl)C(=O)C3(CS2)
Standard InChI
InChI=1S/C15H14Cl2N2O4S/c1-23-15(22)14-19-11(7-24-14)13(21)18(6-12(19)20)5-8-2-3-9(16)10(17)4-8/h2-4,11,14H,5-7H2,1H3
Stored Murcko scaffold
S1CN2[CH]CN([CH]C2C1)Cc3ccccc3

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
6
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
92.22 Ų
CDK 2.12 · 2026-08-19
Molecular weight
389.255 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.894
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 · 24822042

  • Mitochondrial Fusion

    Dataset #19 · 24822042