Molecule card · MolClass #17678

3119808

3119808: 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: 17678
InChIKey: CBINALUJVPNVDJ-UHFFFAOYSA-N
Canonical SMILES: CC3CC(C)(C)NC(N3(CCC(=O)N2C(C)Cc1ccccc12))=S
Standard InChI: InChI=1S/C19H27N3OS/c1-13-11-15-7-5-6-8-16(15)22(13)17(23)9-10-21-14(2)12-19(3,4)20-18(21)24/h5-8,13-14H,9-12H2,1-4H3,(H,20,24)
Stored Murcko scaffold: c1ccc2c(c1)N([CH]CCN3[CH]NCCC3)CC2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.504 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.46; 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 · 3119808