Structure of molecule 14448

Molecule card · MolClass #14448

3188252

3188252: 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
14448
InChIKey
YMQBWOJTCMKNAS-UHFFFAOYSA-N
Canonical SMILES
CN2C=C(C(=O)OCCS(C)(=O)=O)C(=CC(=CC2(C1CC1))c3ccc(CO)cc3)C(=O)OCCS(C)(=O)=O
Standard InChI
InChI=1S/C26H33NO9S2/c1-27-16-23(26(30)36-11-13-38(3,33)34)22(25(29)35-10-12-37(2,31)32)14-21(15-24(27)20-8-9-20)19-6-4-18(17-28)5-7-19/h4-7,14-16,20,24,28H,8-13,17H2,1-3H3
Stored Murcko scaffold
c1ccc(cc1)C=2C=CC=CNC(C2)C3CC3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
161.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
567.675 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.783
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 3188252