Molecule card · MolClass #31779

24789245

24789245: 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: 24789245Antifungal Pump Inhibitors · compound_name
24789245Mitochondrial Fusion · compound_name
MolClass ID: 31779
InChIKey: PINDIICJUTUIRU-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)C4C3NC(N(c1ccc(cc1)Cl)C4(C)(Oc2ccc(cc23)Cl))=S
Standard InChI: InChI=1S/C20H19Cl2N3O2S/c1-20-16(18(26)24(2)3)17(14-10-12(22)6-9-15(14)27-20)23-19(28)25(20)13-7-4-11(21)5-8-13/h4-10,16-17H,1-3H3,(H,23,28)
Stored Murcko scaffold: O1c2ccccc2C3N[CH]N(c4ccccc4)C1C3

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.

24812362#40424
4243223#41641
24812070#41800
24812423#41805
4246111#42998
24789247#43077
24789248#43078
24812099#43145
4244456#43269

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.356 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.288; 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 · 24789245
Mitochondrial Fusion
Dataset #19 · 24789245