Structure of molecule 11088

Molecule card · MolClass #11088

647949

647949: 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
647949HSP90 PPI Inhibition · compound_name
845593Antifungal Pump Inhibitors · compound_name
MolClass ID
11088
InChIKey
NHNZOBIYJCPFDL-UHFFFAOYSA-N
Canonical SMILES
N#CCCN1CCN(CC1)C(c2ccc(o2)c3ccc(c(c3)Cl)Cl)=S
Standard InChI
InChI=1S/C18H17Cl2N3OS/c19-14-3-2-13(12-15(14)20)16-4-5-17(24-16)18(25)23-10-8-22(9-11-23)7-1-6-21/h2-5,12H,1,7-11H2
Stored Murcko scaffold
o1c(ccc1-c2ccccc2)[CH]N3CCNCC3

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
75.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
394.32 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.814
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.

  • HSP90 PPI Inhibition

    Dataset #9 · 647949

  • Antifungal Pump Inhibitors

    Dataset #18 · 845593