Molecule card · MolClass #29660

4242419

4242419: 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: 4242419Antifungal Pump Inhibitors · compound_name
4242419Mitochondrial Fusion · compound_name
MolClass ID: 29660
InChIKey: HQVRCELBSBOAGY-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C(c3c(O)n2nc(C)nc2s3)N4CC(C)OC(C)C4
Standard InChI: InChI=1S/C19H24N4O2S/c1-11-5-7-15(8-6-11)16(22-9-12(2)25-13(3)10-22)17-18(24)23-19(26-17)20-14(4)21-23/h5-8,12-13,16,24H,9-10H2,1-4H3
Stored Murcko scaffold: n1cnn2cc(sc12)C(c3ccccc3)N4CCOCC4

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.

4241646#38777
4246358#39085
4245925#40041
7969534#43209
4242364#43632
4244222#45543
4248018#47011
4243120#47148

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 91.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.486 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.007; 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 · 4242419
Mitochondrial Fusion
Dataset #19 · 4242419