Structure of molecule 33311

Molecule card · MolClass #33311

14743192

14743192: 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
14743192Antifungal Pump Inhibitors · compound_name
14743192Mitochondrial Fusion · compound_name
MolClass ID
33311
InChIKey
SLWUMZKNTLKMGT-UHFFFAOYSA-N
Canonical SMILES
Cc3cc(NCCCn1ccnc1)n4ncc(c2ccc(cc2)Cl)c4(n3)
Standard InChI
InChI=1S/C19H19ClN6/c1-14-11-18(22-7-2-9-25-10-8-21-13-25)26-19(24-14)17(12-23-26)15-3-5-16(20)6-4-15/h3-6,8,10-13,22H,2,7,9H2,1H3
Stored Murcko scaffold
n1ccn(c1)CCCNc2ccnc3c(cnn32)-c4ccccc4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
60.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
366.848 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.122
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 · 14743192

  • Mitochondrial Fusion

    Dataset #19 · 14743192