Molecule card · MolClass #29383

7978211

7978211: 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: 7978211Antifungal Pump Inhibitors · compound_name
MolClass ID: 29383
InChIKey: MZZQUNCFOIWVPC-BSHSYZMPSA-N
Canonical SMILES: CN(C)C=NC(=O)C(C#N)=C1CCc2ccccc2(N1)
Standard InChI: InChI=1S/C15H16N4O/c1-19(2)10-17-15(20)12(9-16)14-8-7-11-5-3-4-6-13(11)18-14/h3-6,10,18H,7-8H2,1-2H3/b14-12+,17-10+
Stored Murcko scaffold: c1ccc2c(c1)N[CH]CC2

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.

Carteolol hydrochloride#1867
14727808#41897
Cl.CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc21#155053

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.314 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.548; 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 · 7978211