Structure of molecule 31297

Molecule card · MolClass #31297

16953616

16953616: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
16953616Antifungal Pump Inhibitors · compound_name
MolClass ID
31297
InChIKey
PVBZSEMJXZETBJ-OBGWFSINSA-N
Canonical SMILES
CC(C)NC(NN=C2CCCCC2(C1CCCCC1))=S
Standard InChI
InChI=1S/C16H29N3S/c1-12(2)17-16(20)19-18-15-11-7-6-10-14(15)13-8-4-3-5-9-13/h12-14H,3-11H2,1-2H3,(H2,17,19,20)/b18-15+
Stored Murcko scaffold
[CH]1CCCCC1C2CCCCC2

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
68.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
295.488 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.62
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 · 16953616