Molecule card · MolClass #15016

1489761

1489761: 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: 15016
InChIKey: MMVCUDIQVWIEQW-UHFFFAOYSA-N
Canonical SMILES: CC1Nc3c(C(=O)O1)c2CCCCCc2s3
Standard InChI: InChI=1S/C12H13NO2S/c1-7-13-11-10(12(14)15-7)8-5-3-2-4-6-9(8)16-11/h2-6H2,1H3
Stored Murcko scaffold: N1=CO[CH]c2c1sc3c2CCCCC3

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.

CC(C)CC1OC(=O)c2c3CCCCCc3sc2N=1#151464

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 235.304 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.667; 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 · 1489761