Molecule card · MolClass #31455

24819675

24819675: 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: 24819675Antifungal Pump Inhibitors · compound_name
24819675Mitochondrial Fusion · compound_name
MolClass ID: 31455
InChIKey: UDPOBCMCUAGOQV-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N3CCc2c(C)nc(nc23)SC
Standard InChI: InChI=1S/C15H17N3OS/c1-10-13-8-9-18(14(13)17-15(16-10)20-3)11-4-6-12(19-2)7-5-11/h4-7H,8-9H2,1-3H3
Stored Murcko scaffold: n1cnc2c(c1)CCN2c3ccccc3

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.

24820144#38262
17402688#38299
17411608#40176
17409513#41291

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.259; 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 · 24819675
Mitochondrial Fusion
Dataset #19 · 24819675