Structure of molecule 32996

Molecule card · MolClass #32996

24785914

24785914: 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
24785914Antifungal Pump Inhibitors · compound_name
24785914Mitochondrial Fusion · compound_name
MolClass ID
32996
InChIKey
OARJILMQYFSPSI-UHFFFAOYSA-N
Canonical SMILES
CCCNC1=NC(N(C(C)=C1(C(C)=O))c2ccccc2)=S
Standard InChI
InChI=1S/C16H19N3OS/c1-4-10-17-15-14(12(3)20)11(2)19(16(21)18-15)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,17,18,21)
Stored Murcko scaffold
N1=CC=CN([CH]1)c2ccccc2

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
76.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
301.408 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.162
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 · 24785914

  • Mitochondrial Fusion

    Dataset #19 · 24785914