Molecule card · MolClass #26675

24835484

24835484: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24835484Antifungal Pump Inhibitors · compound_name
24835484Mitochondrial Fusion · compound_name
MolClass ID: 26675
InChIKey: CWVTVXPQDZSHMF-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(C(=O)CSC2=NN1C(=O)C(=NN=C1S2)C(C)(C)C)c(C)n3C4CC4
Standard InChI: InChI=1S/C19H23N5O2S2/c1-10-8-13(11(2)23(10)12-6-7-12)14(25)9-27-18-22-24-16(26)15(19(3,4)5)20-21-17(24)28-18/h8,12H,6-7,9H2,1-5H3
Stored Murcko scaffold: N=1N=C2SC(=NN2[CH]C1)SC[CH]c3ccn(c3)C4CC4

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.

No other molecules currently have this stored scaffold.

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.551 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.576; 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 · 24835484
Mitochondrial Fusion
Dataset #19 · 24835484