Molecule card · MolClass #17632

1988048

1988048: 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: 17632
InChIKey: ZCVBVCFIGVDCHA-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(C)c3C(=O)N(CC(=O)NCCCN1CCOCC1)Sc3(n2)
Standard InChI: InChI=1S/C17H24N4O3S/c1-12-10-13(2)19-16-15(12)17(23)21(25-16)11-14(22)18-4-3-5-20-6-8-24-9-7-20/h10H,3-9,11H2,1-2H3,(H,18,22)
Stored Murcko scaffold: n1cccc2[CH]N(Sc12)C[CH]NCCCN3CCOCC3

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: 6; 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: 71.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.156; 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 · 1988048