Molecule card · MolClass #15743

1493334

1493334: 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: 15743
InChIKey: PHBFAWDJEMWJQK-UHFFFAOYSA-N
Canonical SMILES: CC3CN(CCC(=O)Nc2c(C#N)c1CCCc1s2)CC(C)O3
Standard InChI: InChI=1S/C17H23N3O2S/c1-11-9-20(10-12(2)22-11)7-6-16(21)19-17-14(8-18)13-4-3-5-15(13)23-17/h11-12H,3-7,9-10H2,1-2H3,(H,19,21)
Stored Murcko scaffold: O1CCN(CC1)CC[CH]Nc2sc3c(c2)CCC3

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.001; 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 · 1493334