Structure of molecule 27073

Molecule card · MolClass #27073

17512680

17512680: 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
17512680Antifungal Pump Inhibitors · compound_name
17512680Mitochondrial Fusion · compound_name
MolClass ID
27073
InChIKey
NPZOYJXUMHPAFJ-IWIIVMTJSA-N
Canonical SMILES
O=C(c1ccccc1)C6C(c2cccc(c2)[N+](=O)[O-])C3CSCN3C56(C(=O)Nc4ccccc45)
Standard InChI
InChI=1S/C26H21N3O4S/c30-24(16-7-2-1-3-8-16)23-22(17-9-6-10-18(13-17)29(32)33)21-14-34-15-28(21)26(23)19-11-4-5-12-20(19)27-25(26)31/h1-13,21-23H,14-15H2,(H,27,31)/t21?,22?,23?,26-/m1/s1
Stored Murcko scaffold
S1CN2C(C1)C(c3ccccc3)C([CH]c4ccccc4)C52[CH]Nc6ccccc65

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
117.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
471.53 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.694
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 · 17512680

  • Mitochondrial Fusion

    Dataset #19 · 17512680