Molecule card · MolClass #15182

1338085

1338085: 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: 15182
InChIKey: DIPTWKQDHJENDI-UHFFFAOYSA-N
Canonical SMILES: Cc3c1c(ncnc1sc3(C(=O)NCC2CCCCN2))N4CCc5ccccc5(C4)
Standard InChI: InChI=1S/C23H21N5OS/c1-15-19-21(28-11-9-16-6-2-3-7-17(16)13-28)26-14-27-23(19)30-20(15)22(29)25-12-18-8-4-5-10-24-18/h2-8,10,14H,9,11-13H2,1H3,(H,25,29)
Stored Murcko scaffold: n1cnc(c2cc(sc12)[CH]NCc3ncccc3)N4Cc5ccccc5CC4

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: 3; 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: 99.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.422; 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 · 1338085