Structure of molecule 27312

Molecule card · MolClass #27312

22404762

22404762: 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
22404762Antifungal Pump Inhibitors · compound_name
22404762Mitochondrial Fusion · compound_name
MolClass ID
27312
InChIKey
IWVATIKGCSLQFQ-UHFFFAOYSA-N
Canonical SMILES
COc1ccccc1C2NC=C(C=C2[N+](=O)[O-])[N+](=O)[O-]
Standard InChI
InChI=1S/C12H11N3O5/c1-20-11-5-3-2-4-9(11)12-10(15(18)19)6-8(7-13-12)14(16)17/h2-7,12-13H,1H3
Stored Murcko scaffold
c1ccc(cc1)C2C=CC=CN2

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
107.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
277.233 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.912
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 · 22404762

  • Mitochondrial Fusion

    Dataset #19 · 22404762