Structure of molecule 28672

Molecule card · MolClass #28672

24796811

24796811: 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
24796811Antifungal Pump Inhibitors · compound_name
MolClass ID
28672
InChIKey
JCMQKCLCAHRCOM-JYRVWZFOSA-N
Canonical SMILES
CC2=C(C#N)C(=O)N(C)C(=O)C2(=CNNc1ccc(F)cc1)
Standard InChI
InChI=1S/C15H13FN4O2/c1-9-12(7-17)14(21)20(2)15(22)13(9)8-18-19-11-5-3-10(16)4-6-11/h3-6,8,18-19H,1-2H3/b13-8-
Stored Murcko scaffold
[N]1[CH]C=CC([CH]1)=CNNc2ccccc2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
85.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
300.288 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.285
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 · 24796811