Molecule card · MolClass #16243

1412940

1412940: 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: 16243
InChIKey: XVYHOSRTKIPFIW-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)C(=O)Nc4c(C(=O)NCc2ccco2)c3CCC(C)Cc3s4
Standard InChI: InChI=1S/C23H24N2O3S/c1-14-5-3-6-16(11-14)21(26)25-23-20(18-9-8-15(2)12-19(18)29-23)22(27)24-13-17-7-4-10-28-17/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,27)(H,25,26)
Stored Murcko scaffold: o1cccc1CN[CH]c2c(sc3c2CCCC3)N[CH]c4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.515 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.731; 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 · 1412940