Molecule card · MolClass #34239

49816757

49816757: 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: 49816757Antifungal Pump Inhibitors · compound_name
MolClass ID: 34239
InChIKey: CBTFYKNSNWKBRO-UHFFFAOYSA-N
Canonical SMILES: CN1CCN(CC1)c4ccccc4(NC(=O)c2ccc(o2)c3ccc(c(c3)Cl)Cl)
Standard InChI: InChI=1S/C22H21Cl2N3O2/c1-26-10-12-27(13-11-26)19-5-3-2-4-18(19)25-22(28)21-9-8-20(29-21)15-6-7-16(23)17(24)14-15/h2-9,14H,10-13H2,1H3,(H,25,28)
Stored Murcko scaffold: o1c(ccc1-c2ccccc2)[CH]Nc3ccccc3N4CCNCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.862; 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 · 49816757