Structure of molecule 28191

Molecule card · MolClass #28191

7972486

7972486: 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
7972486Antifungal Pump Inhibitors · compound_name
MolClass ID
28191
InChIKey
BKFXZROFFODATM-KGENOOAVSA-N
Canonical SMILES
CCC(=NC1CC(C)(C)NC(C)(C)C1)C=2C(=O)CC(C)(C)CC=2(O)
Standard InChI
InChI=1S/C20H34N2O2/c1-8-14(17-15(23)11-18(2,3)12-16(17)24)21-13-9-19(4,5)22-20(6,7)10-13/h13,22-23H,8-12H2,1-7H3/b21-14+
Stored Murcko scaffold
N(=CC=1[CH]CCCC1)C2CCNCC2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
61.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
334.497 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.528
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 · 7972486