Molecule card · MolClass #28108

26727022

26727022: 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

Imported compound names: 26727022Antifungal Pump Inhibitors · compound_name
MolClass ID: 28108
InChIKey: BORLYRGBWLESFG-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(O)nc2c1c(C)nn2C(C)(C)C
Standard InChI: InChI=1S/C12H17N3O/c1-7-6-9(16)13-11-10(7)8(2)14-15(11)12(3,4)5/h6H,1-5H3,(H,13,16)
Stored Murcko scaffold: n1cc2cccnc2[nH]1

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.

LOPAC 01346#391
LOPAC 00074#1177
1912088#15585
1969289#16710
8012-8541#24569
26661806#25581
24819244#26501
26726896#26756
845096#27197
24817567#27450
17411538#28778
24833166#29975
4244028#32542
862617#36481
17410196#37037
24821260#37430
7966791#38279
17402804#38514
14727646#46224
Cl.CCOC(=O)c1cnc2n(CC)ncc2c1NN=C(C)C#154129

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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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 219.283 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.669; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 26727022