Molecule card · MolClass #29852

14728631

14728631: 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: 14728631Antifungal Pump Inhibitors · compound_name
14728631Mitochondrial Fusion · compound_name
MolClass ID: 29852
InChIKey: ZBXQOJIKFLISLL-WNBHODBESA-N
Canonical SMILES: COC(=O)CC=CC(C)C(C=NOC(C)c1cn(nn1)C(CO)Cc2ccccc2)NS(=O)(=O)c3ccc(C)cc3
Standard InChI: InChI=1S/C29H37N5O6S/c1-21-13-15-26(16-14-21)41(37,38)32-27(22(2)9-8-12-29(36)39-4)18-30-40-23(3)28-19-34(33-31-28)25(20-35)17-24-10-6-5-7-11-24/h5-11,13-16,18-19,22-23,25,27,32,35H,12,17,20H2,1-4H3/b9-8+,30-18+/t22-,23+,25+,27-/m1/s1
Stored Murcko scaffold: N(OCc1nnn(c1)CCc2ccccc2)=CCNSc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 583.701 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.329; 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 · 14728631
Mitochondrial Fusion
Dataset #19 · 14728631