Molecule card · MolClass #12765

1915575

1915575: 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: 12765
InChIKey: VXAJELGLDVLWNS-UHFFFAOYSA-N
Canonical SMILES: Cc1ccccc1C(=O)NC(NC(Nc3c(C(N)=O)c2CCCCc2s3)=S)C(Cl)(Cl)Cl
Standard InChI: InChI=1S/C20H21Cl3N4O2S2/c1-10-6-2-3-7-11(10)16(29)25-18(20(21,22)23)27-19(30)26-17-14(15(24)28)12-8-4-5-9-13(12)31-17/h2-3,6-7,18H,4-5,8-9H2,1H3,(H2,24,28)(H,25,29)(H2,26,27,30)
Stored Murcko scaffold: s1c(cc2c1CCCC2)N[CH]NCN[CH]c3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 156.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 519.898 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.005; 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.

Xenopus Actin Polymerization
Dataset #12 · 1915575