Structure of molecule 25017

Molecule card · MolClass #25017

K917-0535

K917-0535: 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

Imported compound names
K917-0535Compound aggregation · compound_name
MolClass ID
25017
InChIKey
SRVSALFTTOUQHX-UHFFFAOYSA-N
Canonical SMILES
CCCCN(CC)C(=O)C1=CNc2ccc(cc2(C1(=O)))S(=O)(=O)N(C)c3cccc(C)c3
Standard InChI
InChI=1S/C24H29N3O4S/c1-5-7-13-27(6-2)24(29)21-16-25-22-12-11-19(15-20(22)23(21)28)32(30,31)26(4)18-10-8-9-17(3)14-18/h8-12,14-16H,5-7,13H2,1-4H3,(H,25,28)
Stored Murcko scaffold
S(Nc1ccccc1)c2ccc3NC=C[CH]c3c2

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
95.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
455.572 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.149
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.

  • Compound aggregation

    Dataset #16 · K917-0535