Structure of molecule 1599

Molecule card · MolClass #1599

Puromycin dihydrochloride

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

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Puromycin dihydrochlorideFlucanozole Synergizer · compound_name
MolClass ID
1599
InChIKey
RXWNCPJZOCPEPQ-NVWDDTSBSA-N
Canonical SMILES
COc1ccc(cc1)CC(N)C(=O)NC2C(O)C(OC2(CO))n4cnc3c(ncnc34)N(C)C
Standard InChI
InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1
Stored Murcko scaffold
n1cnc2c(ncn2C3OCC(N[CH]CCc4ccccc4)C3)c1

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
160.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
471.51 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.6
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 · Puromycin dihydrochloride

  • BetaCell Transdifferentiation

    Dataset #11 · 3616730