Molecule card · MolClass #17792

3040458

3040458: 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: 17792
InChIKey: WFOIFLARLBKZLM-UHFFFAOYSA-N
Canonical SMILES: CC1CCC(NC1)NC(=O)C2CCCN(C2)S(=O)(=O)c5ccc4c(CC(C)N4(C(=O)C3CC3))c5
Standard InChI: InChI=1S/C25H30N4O4S/c1-16-5-10-23(26-14-16)27-24(30)19-4-3-11-28(15-19)34(32,33)21-8-9-22-20(13-21)12-17(2)29(22)25(31)18-6-7-18/h5,8-10,13-14,17-19H,3-4,6-7,11-12,15H2,1-2H3,(H,26,27,30)
Stored Murcko scaffold: n1ccccc1N[CH]C2CN(Sc3ccc4c(c3)CCN4[CH]C5CC5)CCC2

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: 7; 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: 108.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.597 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.548; 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 · 3040458