Molecule card · MolClass #29204

14730613

14730613: 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: 14730613Antifungal Pump Inhibitors · compound_name
14730613Mitochondrial Fusion · compound_name
MolClass ID: 29204
InChIKey: RMJHZNSMUNYQFT-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c3c1CS(=O)Cn1c(c2ccc(C)cc2)c3(C(=O)OC)
Standard InChI: InChI=1S/C17H17NO5S/c1-10-4-6-11(7-5-10)15-14(17(20)23-3)13(16(19)22-2)12-8-24(21)9-18(12)15/h4-7H,8-9H2,1-3H3
Stored Murcko scaffold: S1Cc2ccc(-c3ccccc3)n2C1

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.

49666118#29548
49666626#30432
24819921#37707
14730609#38123
14729229#38128
24820121#39425

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.303; 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 · 14730613
Mitochondrial Fusion
Dataset #19 · 14730613