Molecule card · MolClass #9399

16759246

16759246: 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: 16759246P.falciparum Sensitivity · compound_name
MolClass ID: 9399
InChIKey: DBEPLOCGEIEOCV-DNQDXXPPSA-N
Canonical SMILES: CC(C)(C)NC(=O)C2CCC3C4CCC1NC(=O)C=CC1(C)C4(CCC23(C))
Standard InChI: InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14?,15-,16?,17+,18+,22-,23+/m0/s1
Stored Murcko scaffold: C=1[CH]NC2CCC3C(CCC4CCCC43)C2C1

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.

Finasteride#1884
HMDB01984#24087
CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC21C#155071

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: 58.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.545 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.65; 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.

P.falciparum Sensitivity
Dataset #8 · 16759246