Molecule card · MolClass #14995

1987554

1987554: 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: 14995
InChIKey: RLVVKKAVPNJXBL-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(C)(C)Sc2nc(O)c3cnn(c1ccc(C)c(C)c1)c3(n2)
Standard InChI: InChI=1S/C19H22N4O3S/c1-6-26-17(25)19(4,5)27-18-21-15-14(16(24)22-18)10-20-23(15)13-8-7-11(2)12(3)9-13/h7-10H,6H2,1-5H3,(H,21,22,24)
Stored Murcko scaffold: n1cnc2c(c1)cnn2-c3ccccc3

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.

2068447#14669
1334198#14714
2061126#16036
26664407#26367
7971020#27131
49679355#30749
26664425#32104
24787663#32354
49665439#32418
17516967#33061
4247693#33168
7970969#33669
26664426#33821
24797513#47529
4241300#52212

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.218; 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 · 1987554