Structure of molecule 35033

Molecule card · MolClass #35033

17509044

17509044: 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
17509044Antifungal Pump Inhibitors · compound_name
MolClass ID
35033
InChIKey
HLGGOSPQKXWACV-UHFFFAOYSA-N
Canonical SMILES
Cc3ccccc3(OCCNc1cc(ccc1[N+](=O)[O-])N2CCN(CCO)CC2)
Standard InChI
InChI=1S/C21H28N4O4/c1-17-4-2-3-5-21(17)29-15-8-22-19-16-18(6-7-20(19)25(27)28)24-11-9-23(10-12-24)13-14-26/h2-7,16,22,26H,8-15H2,1H3
Stored Murcko scaffold
O(c1ccccc1)CCNc2cccc(c2)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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
91.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
400.472 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.634
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 · 17509044