Molecule card · MolClass #16280

1603860

1603860: 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: 16280
InChIKey: FQQKCPRGVRIJTC-UHFFFAOYSA-N
Canonical SMILES: CCC1CCc3c(C1)sc4NC(N(c2ccccc2)C(=O)c34)SCC(=O)NCCc5ccccc5
Standard InChI: InChI=1S/C28H29N3O2S2/c1-2-19-13-14-22-23(17-19)35-26-25(22)27(33)31(21-11-7-4-8-12-21)28(30-26)34-18-24(32)29-16-15-20-9-5-3-6-10-20/h3-12,19H,2,13-18H2,1H3,(H,29,32)
Stored Murcko scaffold: N=1c2sc3c(c2[CH]N(C1SC[CH]NCCc4ccccc4)c5ccccc5)CCCC3

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.682 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.733; 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 · 1603860