Molecule card · MolClass #27994

49679670

49679670: 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: 49679670Antifungal Pump Inhibitors · compound_name
MolClass ID: 27994
InChIKey: DCCKMZCHOVMDSU-UHFFFAOYSA-N
Canonical SMILES: Nc2c4CCN(c1ccccc1)c4(nc3cccc(c23)Cl)
Standard InChI: InChI=1S/C17H14ClN3/c18-13-7-4-8-14-15(13)16(19)12-9-10-21(17(12)20-14)11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,19,20)
Stored Murcko scaffold: n1c2ccccc2cc3c1N(c4ccccc4)CC3

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.

1458798#13161
1670790#13257
1681828#13392
1541931#13650
856411#39247
24795742#39301
14724377#39463
24809657#42962

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.767 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.399; 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 · 49679670