Structure of molecule 27702

Molecule card · MolClass #27702

22414580

22414580: 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
22414580Antifungal Pump Inhibitors · compound_name
22414580Mitochondrial Fusion · compound_name
MolClass ID
27702
InChIKey
UMBZQBWEMSYJEI-UHFFFAOYSA-N
Canonical SMILES
CC(=O)N2N=C(N)SC2(c1cccc(c1)[N+](=O)[O-])
Standard InChI
InChI=1S/C10H10N4O3S/c1-6(15)13-9(18-10(11)12-13)7-3-2-4-8(5-7)14(16)17/h2-5,9H,1H3,(H2,11,12)
Stored Murcko scaffold
N=1[N]C(SC1)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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
127.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
266.278 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.55
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 · 22414580

  • Mitochondrial Fusion

    Dataset #19 · 22414580