Structure of molecule 31614

Molecule card · MolClass #31614

4243857

4243857: 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
4243857Antifungal Pump Inhibitors · compound_name
4243857Mitochondrial Fusion · compound_name
MolClass ID
31614
InChIKey
ZQISSADDPTYZGO-UHFFFAOYSA-N
Canonical SMILES
Cc1ncn(n1)C34(CC2CC(CC(O)(C2)C3)C4)
Standard InChI
InChI=1S/C13H19N3O/c1-9-14-8-16(15-9)12-3-10-2-11(4-12)6-13(17,5-10)7-12/h8,10-11,17H,2-7H2,1H3
Stored Murcko scaffold
n1cnn(c1)C23CC4CC(CC(C4)C2)C3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
50.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
233.31 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.836
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 · 4243857

  • Mitochondrial Fusion

    Dataset #19 · 4243857