Structure of molecule 31213

Molecule card · MolClass #31213

4246262

4246262: 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
4246262Antifungal Pump Inhibitors · compound_name
4246262Mitochondrial Fusion · compound_name
MolClass ID
31213
InChIKey
QFVMLXCCDCNYCS-UHFFFAOYSA-N
Canonical SMILES
N=C3C=1CCCCC=1N(Cc2ccc(c(c2)Cl)Cl)C=4CCCC3=4
Standard InChI
InChI=1S/C19H20Cl2N2/c20-15-9-8-12(10-16(15)21)11-23-17-6-2-1-4-13(17)19(22)14-5-3-7-18(14)23/h8-10,22H,1-7,11H2
Stored Murcko scaffold
c1ccc(cc1)CN2C3=C([CH]C4=C2CCCC4)CCC3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
27.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
347.282 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.116
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 · 4246262

  • Mitochondrial Fusion

    Dataset #19 · 4246262