Structure of molecule 27463

Molecule card · MolClass #27463

7965118

7965118: 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
7965118Antifungal Pump Inhibitors · compound_name
7965118Mitochondrial Fusion · compound_name
MolClass ID
27463
InChIKey
JQBCHOWMNYKZNR-UHFFFAOYSA-N
Canonical SMILES
Cc5ccnc1c5(cccc1N3C(=O)C4C2C=CC(C2)C4(C)(C3(=O)))
Standard InChI
InChI=1S/C20H18N2O2/c1-11-8-9-21-17-14(11)4-3-5-15(17)22-18(23)16-12-6-7-13(10-12)20(16,2)19(22)24/h3-9,12-13,16H,10H2,1-2H3
Stored Murcko scaffold
n1cccc2cccc(c12)N3[CH]C4C5C=CC(C5)C4[CH]3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
50.27 Ų
CDK 2.12 · 2026-08-19
Molecular weight
318.37 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.446
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 · 7965118

  • Mitochondrial Fusion

    Dataset #19 · 7965118