Structure of molecule 9630

Molecule card · MolClass #9630

172306

172306: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
172306P.falciparum Sensitivity · compound_name
56463164Antifungal Pump Inhibitors · compound_name
MolClass ID
9630
InChIKey
WDTAYDBPNYFWDR-WOJBJXKFSA-N
Canonical SMILES
COc6cccc7OCC5CN(CCCCN2C(=O)Nc3c1nc(cnc1sc3(C2(=O)))c4ccccc4)CC5c67
Standard InChI
InChI=1S/C30H29N5O4S/c1-38-22-10-7-11-23-24(22)20-16-34(15-19(20)17-39-23)12-5-6-13-35-29(36)27-25(33-30(35)37)26-28(40-27)31-14-21(32-26)18-8-3-2-4-9-18/h2-4,7-11,14,19-20H,5-6,12-13,15-17H2,1H3,(H,33,37)/t19-,20-/m1/s1
Stored Murcko scaffold
n1cc(nc2c1sc3[CH]N([CH]Nc32)CCCCN4CC5c6ccccc6OCC5C4)-c7ccccc7

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
125.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
555.65 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.826
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 · 172306

  • Antifungal Pump Inhibitors

    Dataset #18 · 56463164