Molecule card · MolClass #17529

3035727

3035727: 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: 17529
InChIKey: VIAHRPZQVIAJAD-UHFFFAOYSA-N
Canonical SMILES: O=C(CSC3NC1CCSC1C(=O)N3(Cc2ccccc2))NC4CCCC4
Standard InChI: InChI=1S/C20H23N3O2S2/c24-17(21-15-8-4-5-9-15)13-27-20-22-16-10-11-26-18(16)19(25)23(20)12-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,21,24)
Stored Murcko scaffold: N1=C(SC[CH]NC2CCCC2)N([CH]C=3SCCC13)Cc4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.548 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.681; 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.

Auto-fluorescence Prediction
Dataset #13 · 3035727