Structure of molecule 35469

Molecule card · MolClass #35469

862471

862471: 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
862471Antifungal Pump Inhibitors · compound_name
MolClass ID
35469
InChIKey
ROWKXAAHFUHOGZ-UHFFFAOYSA-N
Canonical SMILES
CC1CC(C)CN(C1)c2ncc3C(=O)CC(Cc3(n2))c4ccc(cc4)Cl
Standard InChI
InChI=1S/C21H24ClN3O/c1-13-7-14(2)12-25(11-13)21-23-10-18-19(24-21)8-16(9-20(18)26)15-3-5-17(22)6-4-15/h3-6,10,13-14,16H,7-9,11-12H2,1-2H3
Stored Murcko scaffold
n1cc2[CH]CC(c3ccccc3)Cc2nc1N4CCCCC4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
46.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
369.888 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.246
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 · 862471