Structure of molecule 27353

Molecule card · MolClass #27353

864812

864812: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
864812Antifungal Pump Inhibitors · compound_name
864812Mitochondrial Fusion · compound_name
MolClass ID
27353
InChIKey
PLHVSIAYIQRKIB-UHFFFAOYSA-N
Canonical SMILES
CC3(C)(CC(=O)c4cn2c(nc1ccccc12)nc4(C3))
Standard InChI
InChI=1S/C16H15N3O/c1-16(2)7-12-10(14(20)8-16)9-19-13-6-4-3-5-11(13)17-15(19)18-12/h3-6,9H,7-8H2,1-2H3
Stored Murcko scaffold
n1c2nc3c(cn2c4ccccc14)[CH]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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
47.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
265.31 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.361
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 · 864812

  • Mitochondrial Fusion

    Dataset #19 · 864812