Molecule card · MolClass #17886

3035634

3035634: 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: 17886
InChIKey: VGKLSUJSALICLM-UHFFFAOYSA-N
Canonical SMILES: CC1CCN(CC1)C(=O)Cn3cc(c2ccccc23)SCC(=O)N5CCc4ccccc45
Standard InChI: InChI=1S/C26H29N3O2S/c1-19-10-13-27(14-11-19)25(30)17-28-16-24(21-7-3-5-9-23(21)28)32-18-26(31)29-15-12-20-6-2-4-8-22(20)29/h2-9,16,19H,10-15,17-18H2,1H3
Stored Murcko scaffold: S(c1cn(c2ccccc12)C[CH]N3CCCCC3)C[CH]N4c5ccccc5CC4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.594 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.411; 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 · 3035634