Structure of molecule 1389

Molecule card · MolClass #1389

Dilazep dihydrochloride

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

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Dilazep dihydrochlorideFlucanozole Synergizer · compound_name
MolClass ID
1389
InChIKey
QVZCXCJXTMIDME-UHFFFAOYSA-N
Canonical SMILES
COc1cc(cc(OC)c1(OC))C(=O)OCCCN3CCCN(CCCOC(=O)c2cc(OC)c(OC)c(c2)OC)CC3
Standard InChI
InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3
Stored Murcko scaffold
O([CH]c1ccccc1)CCCN2CCN(CCCO[CH]c3ccccc3)CCC2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
18
CDK 2.12 · 2026-08-19
Topological polar surface area
114.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
604.69 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.498
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 · Dilazep dihydrochloride

  • Toxicity Benchmark

    Dataset #5 · 20153-98-4

  • Ames Categorization

    Dataset #6 · 20153-98-4