Molecule card · MolClass #28933

14727367

14727367: 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: 14727367Antifungal Pump Inhibitors · compound_name
14727367Mitochondrial Fusion · compound_name
MolClass ID: 28933
InChIKey: MCYGTULKYCNEEG-QTLAEQSKSA-N
Canonical SMILES: COc1ccc(cc1)N=CC=C2C=C(OC(C)(C)O2)c3ccccc3
Standard InChI: InChI=1S/C21H21NO3/c1-21(2)24-19(15-20(25-21)16-7-5-4-6-8-16)13-14-22-17-9-11-18(23-3)12-10-17/h4-15H,1-3H3/b19-13+,22-14+
Stored Murcko scaffold: N(=CC=C1OCOC(=C1)c2ccccc2)c3ccccc3

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.

14724793#39772
14725162#40426
24807105#42841

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.119; 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 · 14727367
Mitochondrial Fusion
Dataset #19 · 14727367