Structure of molecule 29184

Molecule card · MolClass #29184

14721953

14721953: 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
14721953Antifungal Pump Inhibitors · compound_name
14721953Mitochondrial Fusion · compound_name
MolClass ID
29184
InChIKey
ZUJCWWHYXLZDTG-HKWRFOASSA-N
Canonical SMILES
Cc1ccc(cc1)N=C3C(NC(=O)c2ccccc2)OC(O)=C3Cl
Standard InChI
InChI=1S/C18H15ClN2O3/c1-11-7-9-13(10-8-11)20-15-14(19)18(23)24-17(15)21-16(22)12-5-3-2-4-6-12/h2-10,17,23H,1H3,(H,21,22)/b20-15-
Stored Murcko scaffold
N(c1ccccc1)=C2C=COC2N[CH]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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
70.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.777 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.135
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 · 14721953

  • Mitochondrial Fusion

    Dataset #19 · 14721953