Structure of molecule 11853

Molecule card · MolClass #11853

576

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

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
11853
InChIKey
DSXXEELGXBCYNQ-UHFFFAOYSA-N
Canonical SMILES
Cn2cc(c1ccccc12)C=5C(=O)NC(=O)C=5(c3cn(CCCSC(=N)N)c4ccccc34)
Standard InChI
InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)
Stored Murcko scaffold
c1ccc2c(c1)[nH]cc2-c3c[nH]cc3-c4c[nH]c5ccccc54

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
131.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
457.549 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.624
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • BetaCell Transdifferentiation

    Dataset #11 · 576