Structure of molecule 27007

Molecule card · MolClass #27007

26663660

26663660: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
26663660Antifungal Pump Inhibitors · compound_name
MolClass ID
27007
InChIKey
JOUSNILLSQTPJG-UHFFFAOYSA-N
Canonical SMILES
CCCC14(CN3CC(C)(CN(C1)C3(c2ccc(o2)[N+](=O)[O-]))C4(=O))
Standard InChI
InChI=1S/C16H21N3O4/c1-3-6-16-9-17-7-15(2,14(16)20)8-18(10-16)13(17)11-4-5-12(23-11)19(21)22/h4-5,13H,3,6-10H2,1-2H3
Stored Murcko scaffold
o1cccc1C2N3CC4[CH]C(C3)CN2C4

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
79.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
319.356 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.912
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 26663660