Structure of molecule 34973

Molecule card · MolClass #34973

17513884

17513884: 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
17513884Antifungal Pump Inhibitors · compound_name
17513884Mitochondrial Fusion · compound_name
MolClass ID
34973
InChIKey
YMOJVYZQVRNCPX-KORDQABASA-N
Canonical SMILES
O=C(c1ccc(cc1)Cl)C4C3C(=O)N(c2ccc(cc2)Cl)C(=O)C3C5c6ccccc6(C=NN45)
Standard InChI
InChI=1S/C26H17Cl2N3O3/c27-16-7-5-14(6-8-16)24(32)23-21-20(22-19-4-2-1-3-15(19)13-29-31(22)23)25(33)30(26(21)34)18-11-9-17(28)10-12-18/h1-13,20-23H/t20-,21+,22?,23-/m0/s1
Stored Murcko scaffold
N1=Cc2ccccc2C3N1C([CH]c4ccccc4)C5[CH]N([CH]C53)c6ccccc6

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
70.05 Ų
CDK 2.12 · 2026-08-19
Molecular weight
490.338 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.966
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 · 17513884

  • Mitochondrial Fusion

    Dataset #19 · 17513884