Structure of molecule 1688

Molecule card · MolClass #1688

Cephaeline dihydrochloride heptahydrate

Cephaeline dihydrochloride heptahydrate: 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
Cephaeline dihydrochloride heptahydrateFlucanozole Synergizer · compound_name
MolClass ID
1688
InChIKey
DTGZHCFJNDAHEN-OZEXIGSWSA-N
Canonical SMILES
CCC4CN5CCc1cc(OC)c(cc1C5(CC4(CC3NCCc2cc(O)c(cc23)OC)))OC
Standard InChI
InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1
Stored Murcko scaffold
c1ccc2c(c1)CCNC2CC3CCN4CCc5ccccc5C4C3

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
63.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
466.613 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.028
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.

  • Flucanozole Synergizer

    Dataset #3 · Cephaeline dihydrochloride heptahydrate

  • BetaCell Transdifferentiation

    Dataset #11 · 3180147