Molecule card · MolClass #15055

1982753

1982753: 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: 15055
InChIKey: MTRVLXNXXKNLTB-UHFFFAOYSA-N
Canonical SMILES: CC2(C)(CC3(C)(Nc1ccccc1N3(C(N2)=S)))
Standard InChI: InChI=1S/C13H17N3S/c1-12(2)8-13(3)14-9-6-4-5-7-10(9)16(13)11(17)15-12/h4-7,14H,8H2,1-3H3,(H,15,17)
Stored Murcko scaffold: c1ccc2c(c1)NC3N2[CH]NCC3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 247.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.805; 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 · 1982753