Structure of molecule 33366

Molecule card · MolClass #33366

24824329

24824329: 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
24824329Antifungal Pump Inhibitors · compound_name
MolClass ID
33366
InChIKey
NHBYBGSYODBNPJ-ODZNMXLQSA-N
Canonical SMILES
CCC(C(=O)NCCCC2CN3C(CN=C3(N2(CCc1ccc(c(c1)Cl)Cl)))C4CCCCC4)c5ccccc5
Standard InChI
InChI=1S/C32H42Cl2N4O/c1-2-27(24-10-5-3-6-11-24)31(39)35-18-9-14-26-22-38-30(25-12-7-4-8-13-25)21-36-32(38)37(26)19-17-23-15-16-28(33)29(34)20-23/h3,5-6,10-11,15-16,20,25-27,30H,2,4,7-9,12-14,17-19,21-22H2,1H3,(H,35,39)/t26-,27?,30+/m0/s1
Stored Murcko scaffold
N1=C2N(CCc3ccccc3)C(CN2C(C1)C4CCCCC4)CCCN[CH]Cc5ccccc5

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
47.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
569.609 g/mol
CDK 2.12 · 2026-08-19
XLogP
9.187
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 · 24824329